GENERAL INFO
Title:
000066659
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39343
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 27 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:
-1020.24900407
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8991
-2.4218
0.9297
4.6832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.2824
-145.3863
-143.6196
16.6768
-0.1413
5.2247
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1020.24897979
Eh
Zero-point correction
0.429005
Eh
Thermal correction to Energy
0.454247
Eh
Thermal correction to Enthalpy
0.455191
Eh
Thermal correction to Gibbs Free Energy
0.369778
Eh
Sum of electronic and zero-point Energies
-1019.819975
Eh
Sum of electronic and thermal Energies
-1019.794732
Eh
Sum of electronic and thermal Enthalpies
-1019.793788
Eh
Sum of electronic and thermal Free Energies
-1019.879202
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2525
13.1914
28.0999
30.5280
46.0331
59.9017
67.2677
70.9968
78.5326
82.0013
104.8424
129.9963
146.6550
159.0996
173.1285
183.5441
200.0944
211.6397
218.9791
244.9398
267.3867
279.7290
292.0273
306.5501
318.3891
337.2664
352.9111
402.9742
414.1964
435.6226
451.6598
468.9796
490.2889
497.7418
536.8758
555.3542
584.0294
614.0483
618.9845
639.8774
696.5278
698.9254
735.4633
743.0155
755.9087
783.2910
794.5761
796.9734
798.4763
814.4521
824.3256
826.9492
855.6282
914.4535
916.2136
935.8690
944.0479
954.7546
966.8990
974.2037
989.0697
990.4624
1000.4018
1016.4475
1026.9975
1055.5935
1061.8686
1064.2351
1068.2145
1075.8648
1084.6628
1091.5529
1093.9903
1096.6395
1122.2662
1122.9231
1161.6038
1176.2114
1183.3683
1205.9859
1207.5853
1216.3160
1237.3011
1244.8611
1267.1771
1280.3083
1288.4426
1291.0417
1292.5896
1310.8547
1328.0911
1337.9296
1362.8807
1365.4543
1370.7292
1377.2062
1385.3156
1387.3070
1390.6097
1396.2957
1409.2402
1436.3431
1444.5792
1460.5364
1462.1981
1465.8592
1468.4842
1470.1158
1473.3367
1477.9439
1480.2197
1485.2259
1487.0118
1490.8371
1496.6163
1569.2285
1583.6790
1601.7554
1604.9464
1608.9248
2858.9171
2868.0810
2917.7070
2965.5365
2969.9166
2981.6294
2984.2583
2996.1643
3011.5153
3021.8413
3031.1185
3038.3512
3056.2726
3074.2284
3077.5314
3091.2206
3091.3543
3091.8073
3100.3295
3126.6457
3130.0680
3138.8065
3146.7000
3159.6065
3164.3260
3172.3880
3184.6931
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6421
2.9321
-0.2645
4.6832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.7034
-149.2904
-143.4467
-16.1930
-0.2717
2.5259
Report data
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