GENERAL INFO
Title:
000289978
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/182955
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C16H11ClO2
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:
-1225.73777485
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8231
2.5276
0.7153
3.8562
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.7547
-114.1803
-118.6303
-0.2953
-0.7382
2.0713
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1225.73775157
Eh
Zero-point correction
0.221900
Eh
Thermal correction to Energy
0.237380
Eh
Thermal correction to Enthalpy
0.238324
Eh
Thermal correction to Gibbs Free Energy
0.176645
Eh
Sum of electronic and zero-point Energies
-1225.515852
Eh
Sum of electronic and thermal Energies
-1225.500371
Eh
Sum of electronic and thermal Enthalpies
-1225.499427
Eh
Sum of electronic and thermal Free Energies
-1225.561106
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0893
29.9288
54.5611
90.0507
99.2254
127.5681
151.4994
194.0402
222.9267
250.3874
277.7364
283.1428
324.0751
392.2992
407.8312
412.1297
460.0153
464.2670
502.1177
508.9728
533.5501
552.3547
610.0635
621.5972
646.0944
663.8728
693.3756
713.2836
723.7525
763.9824
771.7900
807.7439
826.3563
837.7568
860.5252
887.6747
931.5672
956.6690
962.9401
977.1990
990.1042
996.1034
1002.2423
1003.3892
1018.2748
1059.2248
1072.5486
1089.0079
1114.9191
1153.0563
1169.1920
1178.9493
1190.8504
1196.3659
1222.9073
1230.7973
1267.5163
1289.4495
1302.9342
1305.3213
1372.4510
1400.4253
1401.4207
1435.7481
1452.5835
1467.9919
1475.6809
1558.4239
1587.4960
1595.2762
1599.4251
1610.5132
1626.2878
3000.4904
3028.0794
3059.3926
3129.2522
3142.6116
3153.5122
3155.5495
3163.2457
3168.5469
3175.0277
3181.1654
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2250
0.7299
1.9863
3.8574
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.9207
-117.9773
-114.7399
2.2877
-0.7641
2.2156
Report data
This HTML file