GENERAL INFO
Title:
000053810
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35121
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 13 Cl 1 O 3
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:
-1264.01703136
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8115
-1.7780
1.2500
5.2796
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.9709
-108.9638
-119.7611
-2.7077
2.1359
3.8559
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1264.01701520
Eh
Zero-point correction
0.241428
Eh
Thermal correction to Energy
0.258865
Eh
Thermal correction to Enthalpy
0.259809
Eh
Thermal correction to Gibbs Free Energy
0.194459
Eh
Sum of electronic and zero-point Energies
-1263.775588
Eh
Sum of electronic and thermal Energies
-1263.758150
Eh
Sum of electronic and thermal Enthalpies
-1263.757206
Eh
Sum of electronic and thermal Free Energies
-1263.822556
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.3002
46.1216
57.5698
60.3411
68.1394
82.3153
104.5493
155.5058
160.7139
193.8803
229.0736
235.3241
244.5745
302.1128
317.6293
356.5062
362.7801
410.7762
416.3121
429.3260
455.7107
484.5760
497.3174
536.1340
558.8152
605.8128
617.5748
631.6792
656.4697
681.2143
711.4738
718.2222
736.3741
788.7790
813.5405
828.4911
847.4646
855.9667
859.8003
890.4027
926.4602
951.1418
955.5216
987.2411
988.8789
1001.2855
1026.0921
1051.0993
1074.7356
1111.5809
1112.6059
1132.5997
1154.0347
1183.0178
1192.2291
1195.8208
1205.7509
1269.1153
1280.7819
1293.4314
1303.2580
1316.9250
1349.9854
1377.1231
1392.1533
1416.1493
1436.4528
1459.2126
1467.3709
1472.2097
1476.7140
1496.3921
1566.7594
1578.1995
1597.1625
1618.9684
1657.7719
2961.0082
3035.5622
3049.3551
3103.4931
3126.7990
3129.4996
3137.7938
3139.3213
3159.0321
3165.9617
3168.7047
3171.8595
3504.1341
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1333
0.3932
1.1704
5.2797
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.2524
-107.1085
-120.0806
-1.8241
-3.0461
-1.7960
Report data
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