GENERAL INFO
Title:
000133642
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/68232
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 21 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:
-978.615398845
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8174
0.1918
1.2248
1.4849
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9657
-127.2369
-138.3740
-3.7176
1.3945
-0.8503
JOB
|
Energies
Energy
Value
Units
SCF Done:
-978.615403860
Eh
Zero-point correction
0.362283
Eh
Thermal correction to Energy
0.381598
Eh
Thermal correction to Enthalpy
0.382542
Eh
Thermal correction to Gibbs Free Energy
0.314428
Eh
Sum of electronic and zero-point Energies
-978.253121
Eh
Sum of electronic and thermal Energies
-978.233806
Eh
Sum of electronic and thermal Enthalpies
-978.232862
Eh
Sum of electronic and thermal Free Energies
-978.300976
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.5768
43.7390
53.2592
59.9221
77.8706
119.4021
136.8788
146.7568
178.1552
199.2228
213.3703
219.4889
238.5534
265.2861
274.8808
279.3818
330.1684
342.9600
350.6788
379.6822
425.5628
431.3366
448.4829
469.1873
499.1325
526.4623
533.9565
544.3308
583.4523
597.5619
609.6028
635.0210
649.5243
687.8648
732.2027
738.0042
741.5756
753.1652
764.4670
792.7868
804.4756
812.4700
822.2677
841.5667
871.6288
890.4037
907.0261
916.9376
922.9670
937.2767
961.9448
980.0512
984.1192
997.3089
1012.7180
1031.3481
1050.4994
1072.2612
1074.1032
1076.9989
1092.5220
1103.4806
1120.6984
1121.2184
1134.7636
1136.2925
1161.8426
1178.1418
1187.7902
1200.0110
1207.7359
1228.9152
1235.4542
1241.4888
1251.1680
1268.5889
1275.6373
1291.2240
1299.4072
1306.0265
1313.9018
1329.9234
1345.4817
1364.1602
1364.3259
1370.7801
1384.9987
1390.2391
1405.7596
1415.7893
1443.0977
1448.7211
1456.3193
1467.3949
1469.8877
1475.3893
1477.0377
1478.4503
1480.2028
1485.1251
1487.4981
1590.3791
1601.7219
1603.6095
1634.2983
2788.0792
2844.4142
2857.5010
2972.0627
2977.3355
2978.7029
2987.4058
2987.7809
3028.8564
3034.3131
3043.9009
3047.0061
3056.0941
3071.3613
3074.9711
3113.9325
3116.0821
3137.7254
3144.1262
3178.1612
3182.8889
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8454
-0.1294
1.2144
1.4853
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.8501
-127.6204
-138.3557
-3.3636
-1.8082
0.7258
Report data
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