GENERAL INFO
Title:
000058480
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35346
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 18 N 2 O 4
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:
-1029.62800066
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1291
3.8928
-1.6109
4.2149
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.1662
-119.8716
-129.3072
-27.9706
12.4279
-7.0040
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1029.62795964
Eh
Zero-point correction
0.315719
Eh
Thermal correction to Energy
0.337637
Eh
Thermal correction to Enthalpy
0.338581
Eh
Thermal correction to Gibbs Free Energy
0.259516
Eh
Sum of electronic and zero-point Energies
-1029.312240
Eh
Sum of electronic and thermal Energies
-1029.290323
Eh
Sum of electronic and thermal Enthalpies
-1029.289378
Eh
Sum of electronic and thermal Free Energies
-1029.368443
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.0652
21.8021
36.8375
39.9310
44.3199
56.2876
83.3341
95.5983
108.8437
131.6601
141.8114
155.6997
170.2528
195.9379
208.1296
218.8345
242.5346
244.7581
290.4533
291.5063
340.7198
360.5711
364.9682
406.6605
414.9637
454.9053
468.5013
472.5602
518.7833
546.2976
551.1113
574.6161
588.7438
616.0940
618.9104
643.2520
695.1246
703.0591
730.1822
758.5444
777.0661
791.6328
798.4594
799.0396
817.8805
834.6291
864.3158
906.3841
937.7680
950.3971
960.2769
979.5904
982.6324
994.1492
1025.3709
1036.3177
1061.7400
1072.6729
1111.6553
1114.4775
1134.9725
1137.6764
1152.3621
1160.3061
1183.9663
1188.6779
1197.1027
1211.3733
1226.8057
1238.7670
1250.7451
1272.5440
1287.9767
1326.3756
1359.8755
1364.8994
1384.6615
1400.7096
1419.0835
1434.9792
1443.5194
1450.7485
1464.3061
1464.4262
1465.0995
1472.8944
1475.3429
1476.1154
1486.4810
1498.4389
1541.0697
1591.6165
1602.9480
1628.2266
1640.2466
1656.7789
2959.7094
2986.9507
2996.6343
3018.4299
3023.6505
3046.8891
3076.8941
3093.4278
3102.8811
3108.9067
3123.7742
3134.8429
3154.6355
3160.5796
3176.6909
3190.6069
3549.5350
3561.9352
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6169
4.1692
0.0136
4.2146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.0892
-122.9415
-132.9160
29.8100
0.1360
-0.1345
Report data
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