GENERAL INFO
Title:
000056963
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36171
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 16
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:
-846.826027832
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1163
0.0000
-0.0021
0.1163
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.2680
-108.0047
-136.3797
0.0000
0.0000
-0.0012
JOB
|
Energies
Energy
Value
Units
SCF Done:
-846.826027832
Eh
Zero-point correction
0.304710
Eh
Thermal correction to Energy
0.321239
Eh
Thermal correction to Enthalpy
0.322184
Eh
Thermal correction to Gibbs Free Energy
0.261260
Eh
Sum of electronic and zero-point Energies
-846.521318
Eh
Sum of electronic and thermal Energies
-846.504788
Eh
Sum of electronic and thermal Enthalpies
-846.503844
Eh
Sum of electronic and thermal Free Energies
-846.564768
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.1063
55.5132
92.8235
102.9605
151.6969
163.1946
170.9675
189.7624
201.9285
247.7658
281.8775
324.5970
328.1873
331.3184
342.5132
368.1687
442.2879
447.6977
457.9716
467.4672
479.8189
494.6416
511.9970
548.7817
571.7712
589.9358
607.5249
618.3554
642.0425
656.7593
669.3553
712.8354
739.5083
763.8157
780.4298
790.1951
794.1119
798.1052
831.5642
849.9115
862.9725
896.2043
900.4430
909.2779
922.0304
956.2640
977.7581
985.8558
985.9223
986.4136
1025.0658
1037.1021
1039.5017
1048.0487
1056.5822
1056.9812
1062.5173
1071.3842
1103.1105
1168.0578
1174.3369
1182.3921
1192.6628
1206.6719
1232.3083
1238.5389
1279.1696
1289.5171
1333.0189
1356.0615
1363.0792
1397.5041
1399.6832
1400.3173
1401.0479
1422.6980
1431.2658
1433.2093
1463.8402
1466.4454
1479.0088
1479.0413
1486.3692
1488.5614
1491.3257
1526.6489
1585.6024
1599.9701
1607.4002
1613.6315
1615.8097
1622.5508
2978.5442
2978.9867
3047.4336
3047.4510
3115.1660
3115.5986
3123.6596
3124.1059
3128.5772
3145.2507
3145.9685
3147.1467
3161.7404
3171.1622
3174.5879
3175.2816
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1163
0.0000
-0.0021
0.1163
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.2575
-108.0047
-136.3797
0.0000
0.0000
0.0012
Report data
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