GENERAL INFO
Title:
000104600
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87120
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 18 N 2 O 5
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1104.79963993
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3906
1.5082
-1.5266
2.5572
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.6678
-132.0235
-138.1180
5.2171
-2.3283
-3.6624
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1104.79963472
Eh
Zero-point correction
0.319483
Eh
Thermal correction to Energy
0.341033
Eh
Thermal correction to Enthalpy
0.341978
Eh
Thermal correction to Gibbs Free Energy
0.265658
Eh
Sum of electronic and zero-point Energies
-1104.480151
Eh
Sum of electronic and thermal Energies
-1104.458601
Eh
Sum of electronic and thermal Enthalpies
-1104.457657
Eh
Sum of electronic and thermal Free Energies
-1104.533977
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.1963
18.2897
24.5350
26.6852
36.3479
38.5070
69.3094
86.6867
104.1459
112.4864
139.7210
152.1048
157.3040
171.8171
196.8713
233.0739
244.0002
250.3635
276.0734
304.1992
337.7730
341.7035
360.1275
363.0507
402.8890
455.2340
468.3621
488.8551
520.7115
548.5551
576.3481
595.8520
609.1795
617.6975
622.7136
666.8888
691.3010
693.9112
705.8394
731.9644
739.7198
743.7016
766.3429
771.2360
772.8380
820.7815
856.0682
858.5929
868.4803
890.0353
909.6483
922.3754
927.1893
978.7304
981.9712
989.9645
994.8566
1024.2314
1028.7153
1044.7876
1057.4885
1073.0254
1100.6113
1103.9321
1125.2291
1158.9848
1171.9012
1179.1844
1187.2412
1210.8086
1219.2317
1220.9052
1276.0433
1280.0896
1296.9980
1300.0698
1303.0077
1331.5737
1340.7022
1345.1486
1355.0302
1375.3235
1378.8876
1383.3532
1396.0094
1438.7673
1442.6214
1452.5478
1474.7536
1480.7454
1483.0721
1485.6725
1489.9279
1593.8005
1614.2949
1633.6594
1657.2328
1671.9806
1675.9434
2977.5564
2982.8555
3002.1290
3010.2085
3023.6426
3040.7937
3059.5933
3067.3174
3080.8351
3081.1670
3092.9191
3115.6838
3118.0568
3132.1272
3143.5160
3161.7265
3523.4900
3525.8192
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4248
1.5373
-1.4648
2.5571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.7608
-132.2307
-138.3135
4.9706
-2.1020
-3.2815
Report data
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