GENERAL INFO
Title:
000107165
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85498
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 14 Cl 1 N 1 O 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:
-1283.15061189
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5163
3.4110
-0.3857
4.2562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.0196
-133.4820
-123.8237
7.5890
-2.6807
7.9458
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1283.15058963
Eh
Zero-point correction
0.266997
Eh
Thermal correction to Energy
0.284707
Eh
Thermal correction to Enthalpy
0.285651
Eh
Thermal correction to Gibbs Free Energy
0.218726
Eh
Sum of electronic and zero-point Energies
-1282.883593
Eh
Sum of electronic and thermal Energies
-1282.865882
Eh
Sum of electronic and thermal Enthalpies
-1282.864938
Eh
Sum of electronic and thermal Free Energies
-1282.931864
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.8442
35.9450
46.7388
56.3100
76.6574
82.4960
131.4129
176.4538
207.0460
228.1723
242.9314
256.9702
290.9625
299.2560
319.7946
329.8614
359.5928
375.0046
404.0567
406.8218
418.3568
479.3958
499.0637
543.8092
576.8444
615.5867
624.1917
625.8095
659.8721
662.3479
706.0760
710.3067
718.0259
755.5729
772.7558
819.7049
821.4750
839.6556
858.5661
890.7557
897.9044
911.8278
931.6775
956.1321
959.1104
965.4160
976.7447
982.6549
985.2223
985.9409
990.5425
1000.3256
1001.6577
1028.9048
1063.2042
1073.6942
1085.4683
1089.1576
1111.6929
1146.4953
1165.6665
1175.4644
1187.0096
1195.5566
1207.0777
1223.2197
1289.0222
1296.9372
1301.0095
1323.1831
1328.0391
1369.3884
1377.2588
1388.7219
1399.9060
1435.7673
1461.5321
1474.4843
1480.2765
1551.3110
1578.0149
1584.7139
1588.5935
1597.9327
1609.2447
3117.8987
3127.0769
3131.5029
3135.1271
3143.6165
3145.7646
3153.1384
3156.5006
3162.5742
3168.5759
3170.6120
3174.0659
3187.7487
3557.2914
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5349
-3.3998
0.3609
4.2562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.3471
-135.2080
-122.1621
-9.6763
0.5118
5.9886
Report data
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