GENERAL INFO
Title:
000065465
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38520
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 N 3 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:
-1051.03623898
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3214
4.3853
2.3056
5.1276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.8896
-137.3640
-139.6150
24.3155
22.2086
-2.1966
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1051.03616438
Eh
Zero-point correction
0.385717
Eh
Thermal correction to Energy
0.406739
Eh
Thermal correction to Enthalpy
0.407683
Eh
Thermal correction to Gibbs Free Energy
0.333737
Eh
Sum of electronic and zero-point Energies
-1050.650447
Eh
Sum of electronic and thermal Energies
-1050.629425
Eh
Sum of electronic and thermal Enthalpies
-1050.628481
Eh
Sum of electronic and thermal Free Energies
-1050.702428
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.0490
-4.0247
14.1516
21.4806
37.9257
43.6021
66.2663
100.2560
118.3085
144.5487
150.2438
159.5018
183.2895
194.1664
213.5762
232.8610
255.4622
264.5460
278.6434
307.8816
344.2603
363.7469
371.9635
391.7208
402.9330
419.0604
424.8016
453.4434
468.3550
526.6298
532.8795
549.8590
555.0080
590.1450
613.8813
619.6050
632.4989
692.7419
706.8267
717.5505
745.1088
748.0271
755.4991
757.9279
766.1719
797.5168
814.9488
825.8785
840.2002
851.0880
854.6990
894.7325
904.7532
907.1508
939.9678
944.8042
948.8619
978.1535
979.6636
989.9031
997.2254
1006.3744
1025.6849
1034.4934
1047.2823
1073.2439
1085.4467
1089.0515
1092.1596
1098.0158
1137.8095
1156.5990
1157.3308
1168.6674
1172.3280
1184.0521
1186.7566
1201.0170
1206.0060
1213.0252
1258.8100
1260.7813
1287.5613
1289.5230
1291.7789
1312.0627
1344.2138
1348.7526
1359.1773
1373.9291
1379.8670
1388.9758
1395.0846
1411.6662
1415.1578
1426.4304
1429.8721
1443.1404
1446.4341
1450.4983
1454.8044
1459.2667
1472.8419
1478.3869
1483.8111
1485.2791
1489.5309
1508.8458
1584.8997
1596.4607
1614.8179
1628.5503
2973.2628
2984.0265
2986.7793
2992.2138
2993.5869
2998.9521
3032.1524
3059.2552
3062.4668
3082.3989
3111.5618
3111.8615
3120.7101
3124.7090
3130.6703
3135.8954
3146.0826
3147.1652
3149.3248
3158.4516
3160.4204
3163.6642
3171.1867
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4849
-4.1036
2.6919
5.1275
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.1491
-136.0977
-139.6950
21.6622
-23.9782
1.2406
Report data
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