GENERAL INFO
Title:
000104629
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87084
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 21 N 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-904.444074194
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3719
-0.6134
-0.3976
0.8201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.1919
-128.2806
-134.0525
4.0718
-4.1080
1.1845
JOB
|
Energies
Energy
Value
Units
SCF Done:
-904.444057041
Eh
Zero-point correction
0.365516
Eh
Thermal correction to Energy
0.384193
Eh
Thermal correction to Enthalpy
0.385137
Eh
Thermal correction to Gibbs Free Energy
0.316009
Eh
Sum of electronic and zero-point Energies
-904.078541
Eh
Sum of electronic and thermal Energies
-904.059864
Eh
Sum of electronic and thermal Enthalpies
-904.058920
Eh
Sum of electronic and thermal Free Energies
-904.128048
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.3917
20.8140
36.6698
61.7245
84.2339
94.8864
98.8165
135.0554
153.1648
181.9730
247.8732
270.8316
304.1418
312.4825
334.2914
345.2976
352.5476
403.4039
411.5349
417.0712
448.1049
477.9569
493.4913
504.0603
522.8119
567.5161
580.7689
604.0060
617.9470
618.0523
642.8766
704.7543
705.8164
732.7124
743.5991
759.0735
760.7886
781.5401
796.2436
808.6648
820.6304
832.6459
852.3981
854.5244
878.8887
892.3192
915.5071
933.9783
952.4870
956.3996
975.2189
979.3566
988.6626
988.8764
989.9045
993.0046
996.3183
1016.2378
1025.3729
1031.5071
1042.7603
1048.2834
1071.6848
1083.3681
1109.8797
1116.4191
1130.3920
1171.5367
1173.8761
1175.0240
1186.3840
1189.1733
1200.4716
1209.0769
1211.6081
1222.0852
1252.6908
1273.9745
1290.3178
1292.4572
1296.9138
1306.9364
1326.1017
1329.8803
1362.0792
1368.3354
1374.6958
1377.9157
1382.6085
1433.4094
1436.2974
1440.2208
1454.8983
1466.2727
1471.5048
1480.5725
1483.5312
1486.4416
1490.3078
1569.4270
1585.0433
1592.5987
1608.5528
1611.6790
1614.2473
2844.5876
2858.0404
2993.7901
2994.5410
3023.3848
3028.0779
3058.3400
3060.8162
3113.8233
3114.7004
3114.9968
3121.1753
3124.7783
3128.7705
3130.7433
3139.6731
3142.1614
3142.7917
3159.9900
3161.1291
3161.7025
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3600
0.6327
-0.3782
0.8203
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.9626
-128.3706
-134.1341
3.8652
4.1993
-1.1288
Report data
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