GENERAL INFO
Title:
bialaphos_CONF83_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/293265
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C11H22N3O6P
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1389.91477885
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6128
-1.6489
-1.1583
2.5811
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.2804
-141.2758
-132.0286
-0.3089
0.4489
1.7756
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1389.91477885
Eh
Zero-point correction
0.353285
Eh
Thermal correction to Energy
0.377270
Eh
Thermal correction to Enthalpy
0.378214
Eh
Thermal correction to Gibbs Free Energy
0.298817
Eh
Sum of electronic and zero-point Energies
-1389.561494
Eh
Sum of electronic and thermal Energies
-1389.537509
Eh
Sum of electronic and thermal Enthalpies
-1389.536565
Eh
Sum of electronic and thermal Free Energies
-1389.615962
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3234
32.2920
39.6244
56.0183
60.1060
74.2194
91.6055
104.2233
108.6564
114.2013
132.3274
146.1685
158.2755
161.8875
203.7702
223.4299
227.1346
236.6815
243.3790
250.1944
270.1204
275.0961
286.9002
314.4908
321.6151
337.0523
348.6538
361.7140
373.8158
407.4753
419.9343
435.8114
485.0677
505.7603
545.7344
582.2592
590.0002
626.8188
647.2726
714.3541
728.5884
739.1425
753.6312
759.5893
770.1721
809.8436
816.7898
825.0710
835.1884
874.2122
890.7100
906.2675
913.9024
923.4442
932.4809
946.3846
962.1613
974.1008
997.9156
1047.1907
1065.6886
1090.0539
1096.6294
1116.9885
1123.6388
1138.5551
1156.2721
1180.1725
1186.2994
1194.1274
1199.3442
1209.2066
1250.8858
1261.0732
1275.4312
1291.9520
1316.3871
1327.6912
1336.1713
1349.1508
1356.2385
1379.1294
1380.9373
1400.9031
1417.6130
1425.8534
1433.5724
1452.2196
1458.6472
1459.5452
1492.0196
1493.7163
1496.0324
1502.0121
1502.7733
1565.7655
1600.1716
1673.7792
1692.4250
1719.9649
1809.0497
3028.9239
3036.9248
3039.2549
3040.8552
3045.5551
3046.9524
3068.8968
3075.0589
3077.1111
3082.1741
3112.9165
3116.8337
3121.7319
3134.2426
3135.8533
3138.8698
3255.4045
3313.3443
3475.1653
3551.5913
3601.9239
3756.4078
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6128
-1.6489
-1.1583
2.5811
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.2804
-141.2758
-132.0286
-0.3090
0.4489
1.7756
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1389.91477885
Eh
Energy
Value
Units
HF
-1389.9147789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6128
-1.6489
-1.1583
2.5811
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.2804
-141.2758
-132.0286
-0.3089
0.4489
1.7756
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1389.91477885
Eh
Energy
Value
Units
HF
-1389.9147789
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6128
-1.6489
-1.1583
2.5811
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.2804
-141.2758
-132.0286
-0.3090
0.4489
1.7756
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1390.01041760
Eh
Energy
Value
Units
HF
-1390.0104176
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5592
-1.7664
-1.1899
2.6395
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.3207
-140.2339
-131.1854
-0.4402
0.0310
1.9586
Report data
This HTML file