GENERAL INFO
Title:
000081507
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49945
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 15 N 2 O 1
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-878.264518014
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.4988
0.9768
-0.0029
6.5718
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
1.5029
-93.9870
-124.5893
2.9661
-0.0001
0.0211
JOB
|
Energies
Energy
Value
Units
SCF Done:
-878.264505732
Eh
Zero-point correction
0.284402
Eh
Thermal correction to Energy
0.301299
Eh
Thermal correction to Enthalpy
0.302243
Eh
Thermal correction to Gibbs Free Energy
0.239686
Eh
Sum of electronic and zero-point Energies
-877.980104
Eh
Sum of electronic and thermal Energies
-877.963207
Eh
Sum of electronic and thermal Enthalpies
-877.962263
Eh
Sum of electronic and thermal Free Energies
-878.024819
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.9838
39.7453
79.2393
108.7948
111.7636
132.1827
153.7750
174.1315
189.6676
194.0797
271.0849
275.5334
294.6427
331.0480
350.1133
391.3719
415.7880
431.0068
453.5948
453.8874
462.7126
502.5561
520.7644
531.4761
538.6782
545.2669
576.3044
627.3802
639.4565
678.0049
688.7342
710.2384
742.8804
754.3220
775.0020
791.6471
793.8602
827.0483
845.7899
858.5399
864.4100
890.9093
905.6234
941.9257
977.1309
982.5021
985.5842
995.1056
1017.1284
1032.2743
1047.8900
1082.5011
1083.6397
1112.1792
1116.7026
1143.4251
1149.9694
1176.9949
1185.2717
1201.4868
1225.2163
1227.2995
1245.8607
1258.6983
1285.9024
1339.2444
1362.5642
1380.1121
1391.8249
1407.4343
1427.0519
1431.4937
1433.9768
1449.3689
1453.5395
1467.8695
1475.6126
1486.5185
1486.5833
1492.0377
1518.8180
1529.4771
1541.8887
1550.6303
1580.8443
1613.2174
1646.1596
2984.2754
2991.2177
3065.6901
3073.9711
3133.7435
3143.5386
3143.9376
3150.0840
3155.5005
3171.7803
3172.2347
3182.7174
3183.5620
3192.4909
3195.2003
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7037
0.9210
0.0087
5.7776
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-0.5800
-93.9467
-124.5890
-3.7861
0.0193
0.0015
Report data
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