GENERAL INFO
Title:
000065964
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39782
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 25 N 3 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:
-1241.57392494
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2297
-2.2814
1.4720
6.7957
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.8422
-152.8342
-168.0110
-16.0521
-19.0050
-3.1053
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1241.57389324
Eh
Zero-point correction
0.430740
Eh
Thermal correction to Energy
0.456208
Eh
Thermal correction to Enthalpy
0.457153
Eh
Thermal correction to Gibbs Free Energy
0.371337
Eh
Sum of electronic and zero-point Energies
-1241.143153
Eh
Sum of electronic and thermal Energies
-1241.117685
Eh
Sum of electronic and thermal Enthalpies
-1241.116741
Eh
Sum of electronic and thermal Free Energies
-1241.202556
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.4133
13.9995
28.3713
36.7712
47.2746
51.6764
63.1175
72.8844
90.5700
93.7151
108.4889
134.5944
149.8401
159.7484
165.5202
183.1700
192.8644
213.4663
236.0354
264.3747
274.6465
285.9551
305.2413
316.8274
332.4677
347.2309
390.4554
420.7453
424.2724
467.2775
483.1129
500.7428
507.0393
521.4677
538.2109
551.7182
581.1420
586.1767
612.3841
636.3942
646.6464
663.8533
671.9736
693.6271
703.1126
723.6302
753.9542
763.6936
770.0297
798.7047
820.4364
826.8506
848.4196
853.4493
858.1948
882.5147
894.9439
902.0647
904.4825
909.9092
945.6840
948.7338
957.0643
963.0815
970.4830
980.9004
989.0602
990.1652
996.6085
1021.4041
1027.5808
1052.3239
1069.6575
1084.9495
1089.6119
1091.8225
1093.5156
1102.3527
1107.2764
1136.6370
1154.5726
1160.6386
1169.3109
1174.8405
1176.1865
1184.1739
1190.1592
1199.7102
1202.7958
1209.4934
1219.9660
1229.2688
1231.0209
1240.4166
1241.7952
1258.8304
1275.2361
1284.9753
1290.4250
1292.2226
1297.1356
1297.9975
1320.5289
1327.2336
1337.0295
1366.7828
1368.1033
1379.0360
1390.3143
1403.3610
1433.3829
1444.6460
1446.7161
1454.2517
1460.2134
1465.9686
1476.4798
1478.1971
1480.6558
1483.0027
1483.4957
1491.3606
1498.0949
1580.4550
1589.6934
1599.6861
1617.1750
1618.9353
2793.8461
2819.4597
2836.1897
2965.8446
2973.2221
2982.8934
3013.0012
3015.1170
3026.5329
3042.1460
3047.7915
3049.5366
3063.8827
3065.4241
3072.4135
3093.5450
3100.9483
3119.8330
3126.1796
3140.3124
3150.9573
3160.0056
3163.0460
3177.1523
3187.9373
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1784
-2.2941
1.6582
6.7960
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-196.5325
-151.7463
-166.6431
-13.5171
-17.4974
-0.3618
Report data
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