GENERAL INFO
Title:
prometon_CONF3_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/298519
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C10H19N5O
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:
-741.783346558
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4475
2.9505
0.1052
2.9861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8492
-98.3507
-99.8377
2.7126
0.2286
-0.3727
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.783346558
Eh
Zero-point correction
0.300287
Eh
Thermal correction to Energy
0.317919
Eh
Thermal correction to Enthalpy
0.318864
Eh
Thermal correction to Gibbs Free Energy
0.254299
Eh
Sum of electronic and zero-point Energies
-741.483060
Eh
Sum of electronic and thermal Energies
-741.465427
Eh
Sum of electronic and thermal Enthalpies
-741.464483
Eh
Sum of electronic and thermal Free Energies
-741.529048
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.7529
44.3125
50.9355
63.0223
77.9525
106.2482
142.8963
165.2965
189.0153
190.5443
217.9126
240.2092
241.6121
242.1488
265.9337
275.7033
294.4494
320.0844
355.1442
414.5148
425.0852
453.3794
466.6519
468.0337
495.0094
501.1646
561.0220
631.8920
709.9396
743.5022
747.3966
748.1951
828.0482
848.1180
864.4636
938.8816
941.4165
947.8193
955.7878
961.4614
973.3361
984.3883
1030.2588
1113.8585
1142.7265
1146.9998
1163.8977
1174.3128
1185.9813
1191.6735
1197.0539
1205.2668
1222.7393
1270.3933
1331.6211
1342.4638
1372.9123
1374.4167
1391.2337
1401.8339
1402.4856
1417.9192
1422.4721
1423.1582
1445.8553
1484.4689
1485.8245
1486.4531
1490.7247
1490.9022
1493.1370
1498.7424
1502.4015
1504.7558
1513.4735
1513.8355
1546.0970
1573.5210
1614.8029
1626.4741
3015.8661
3016.4027
3020.5774
3020.8818
3036.1587
3055.5035
3056.2093
3079.4715
3079.6368
3091.2588
3091.6238
3104.1326
3104.4058
3105.6125
3109.9233
3110.8437
3138.9325
3620.9818
3624.3347
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4475
2.9505
0.1052
2.9861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8492
-98.3508
-99.8377
2.7126
0.2286
-0.3727
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.783346558
Eh
Energy
Value
Units
HF
-741.7833466
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4475
2.9505
0.1052
2.9861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8492
-98.3507
-99.8377
2.7126
0.2286
-0.3727
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.783346558
Eh
Energy
Value
Units
HF
-741.7833466
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4475
2.9505
0.1052
2.9861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8492
-98.3507
-99.8377
2.7126
0.2286
-0.3727
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-741.835615869
Eh
Energy
Value
Units
HF
-741.8356159
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4886
2.8300
0.0983
2.8735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.2218
-97.7079
-99.5676
2.7574
0.2456
-0.3196
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