GENERAL INFO
Title:
000057562
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35854
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 N 1 O 2
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:
-747.834624818
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2434
-0.9314
1.1995
1.5380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.5266
-101.3881
-99.8849
6.2773
-0.0552
-6.7065
JOB
|
Energies
Energy
Value
Units
SCF Done:
-747.834623710
Eh
Zero-point correction
0.277910
Eh
Thermal correction to Energy
0.294791
Eh
Thermal correction to Enthalpy
0.295736
Eh
Thermal correction to Gibbs Free Energy
0.229206
Eh
Sum of electronic and zero-point Energies
-747.556714
Eh
Sum of electronic and thermal Energies
-747.539832
Eh
Sum of electronic and thermal Enthalpies
-747.538888
Eh
Sum of electronic and thermal Free Energies
-747.605418
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4587
23.5870
28.7197
38.2114
60.5748
80.0410
101.3126
121.2633
147.7780
154.7161
214.6179
261.5015
265.8585
284.2453
361.7596
373.2497
391.4878
403.4806
445.9014
478.0021
541.1394
568.9851
610.0731
616.4022
655.0645
697.4001
717.9698
763.9943
787.8608
795.2913
812.3143
822.4751
829.8231
849.4315
876.3979
915.9893
928.1313
971.8395
974.8288
979.2588
988.7290
990.0220
991.0153
1001.4044
1028.6364
1054.5580
1061.2925
1078.4934
1079.9087
1082.2643
1116.4459
1121.5919
1129.3989
1144.7527
1173.5621
1191.8804
1192.7609
1224.5382
1231.5278
1257.7846
1272.5575
1293.2459
1307.0559
1309.6077
1337.2437
1352.5785
1379.4774
1388.1109
1440.6173
1443.4991
1449.2518
1454.4103
1469.1246
1482.6161
1486.3842
1585.3882
1612.4914
1632.9769
1663.7828
2891.7234
3001.6776
3020.7490
3051.3371
3051.8158
3062.6251
3073.4124
3078.1378
3106.9955
3117.5983
3127.0150
3134.2572
3139.6328
3150.3807
3164.0065
3166.1182
3181.3239
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2351
1.3411
-0.7147
1.5377
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.5609
-96.0561
-105.0861
-5.6191
-3.1059
-4.8915
Report data
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