GENERAL INFO
Title:
000055786
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36926
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 17 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:
-902.122954452
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
2.6965
0.0000
2.6965
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.1573
-110.0289
-142.0362
0.0000
2.3743
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-902.122951764
Eh
Zero-point correction
0.321431
Eh
Thermal correction to Energy
0.338965
Eh
Thermal correction to Enthalpy
0.339910
Eh
Thermal correction to Gibbs Free Energy
0.277355
Eh
Sum of electronic and zero-point Energies
-901.801520
Eh
Sum of electronic and thermal Energies
-901.783986
Eh
Sum of electronic and thermal Enthalpies
-901.783042
Eh
Sum of electronic and thermal Free Energies
-901.845597
Eh
IR spectrum
Selected frequency:
.... select ....
Base
50.6539
52.5725
90.9828
121.1059
155.9654
159.2783
172.6423
201.4522
210.3553
219.0249
255.4599
272.1816
291.2561
300.4222
319.7603
347.4974
393.6116
423.8923
430.6476
438.2171
454.9548
499.0748
501.0758
521.5655
525.4955
533.8468
542.2835
543.9259
597.7900
612.1324
613.7248
651.8344
668.7263
690.8407
714.0307
747.5823
752.3838
760.3553
763.7011
776.3907
779.8014
799.7588
861.2286
861.9556
867.2844
885.6374
895.1258
947.7775
966.9076
980.4281
986.5115
990.4950
999.9746
1004.0928
1026.0505
1044.2453
1044.8176
1047.1414
1049.9113
1071.3531
1076.9129
1099.4493
1141.6128
1175.0795
1175.7768
1188.7164
1200.2135
1209.6056
1259.2044
1276.7979
1288.9053
1322.2308
1324.3557
1359.8402
1375.7547
1393.3089
1397.3698
1400.4773
1402.3131
1410.9112
1425.6546
1450.1621
1455.3040
1463.0500
1464.1976
1470.3807
1470.4107
1484.3272
1485.9101
1534.8757
1538.8027
1552.9058
1574.1903
1611.7735
1619.3577
1621.7508
1622.8002
2970.7682
2971.0304
3045.1169
3045.1195
3082.4734
3082.5354
3125.2475
3125.9423
3126.0235
3126.4578
3141.3813
3142.0939
3159.6714
3160.9004
3175.6611
3188.4247
3609.3067
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
2.6966
0.0000
2.6966
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.1026
-110.1589
-142.0904
0.0000
2.0435
-0.0001
Report data
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