GENERAL INFO
Title:
000053723
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35170
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 18 N 2 O 3
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:
-954.500231163
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8669
3.7636
-3.0218
5.6138
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.7897
-142.8528
-128.6346
0.8606
-8.9803
-4.1620
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.500184228
Eh
Zero-point correction
0.312804
Eh
Thermal correction to Energy
0.332092
Eh
Thermal correction to Enthalpy
0.333036
Eh
Thermal correction to Gibbs Free Energy
0.264788
Eh
Sum of electronic and zero-point Energies
-954.187380
Eh
Sum of electronic and thermal Energies
-954.168092
Eh
Sum of electronic and thermal Enthalpies
-954.167148
Eh
Sum of electronic and thermal Free Energies
-954.235396
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.5160
45.9234
53.9487
59.5241
67.3355
93.6536
112.8830
138.6248
170.2861
188.5320
199.2850
206.5558
235.4828
284.1721
289.4698
301.6108
328.3729
332.1889
357.6551
388.2168
434.0821
440.0109
443.1148
475.2661
506.7573
523.8736
543.3876
557.7796
567.2128
581.5235
604.5036
623.7812
639.7743
650.0708
679.5315
716.6063
740.7832
746.2291
755.8542
766.1807
804.1170
833.9217
843.4577
857.1243
862.0558
867.3649
914.5054
924.5699
932.4569
934.8568
953.2594
974.4829
981.4844
1007.4094
1023.2958
1036.7346
1060.3763
1097.5270
1103.7474
1117.4670
1147.2899
1151.6674
1170.6905
1176.1110
1188.3470
1238.9567
1247.1030
1253.1920
1271.8547
1276.4622
1296.4528
1320.4003
1328.5570
1346.2753
1363.6908
1384.4982
1387.7961
1400.8531
1419.2029
1445.6881
1451.7364
1461.4438
1464.2549
1472.7045
1473.0744
1476.9310
1485.5810
1562.3034
1589.1569
1592.9468
1624.0095
1647.6410
1686.6860
2985.5110
2989.0265
2993.8017
3036.0126
3038.2548
3069.3261
3083.0772
3091.3476
3097.1904
3104.0283
3104.1216
3127.5875
3136.2109
3148.9853
3165.3411
3215.3793
3478.0290
3631.4316
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4238
-3.8183
-3.3265
5.6143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.2934
-142.0278
-128.7473
4.5534
7.1629
3.9174
Report data
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