GENERAL INFO
Title:
000104433
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87189
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-1095.24881148
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1921
-2.4875
0.0219
3.3156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.3827
-108.7823
-105.9060
7.0527
-2.4733
1.3164
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1095.24883138
Eh
Zero-point correction
0.279952
Eh
Thermal correction to Energy
0.297479
Eh
Thermal correction to Enthalpy
0.298424
Eh
Thermal correction to Gibbs Free Energy
0.233490
Eh
Sum of electronic and zero-point Energies
-1094.968880
Eh
Sum of electronic and thermal Energies
-1094.951352
Eh
Sum of electronic and thermal Enthalpies
-1094.950408
Eh
Sum of electronic and thermal Free Energies
-1095.015342
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6528
39.1441
54.4150
76.3048
86.2673
119.1123
147.8667
182.1764
204.8527
211.9683
213.9298
218.8480
253.1403
271.6290
276.6921
297.4730
301.4113
326.9463
368.3540
401.3861
413.7374
429.9612
436.3556
468.9276
485.3721
544.0013
624.7857
645.9985
675.2935
714.9214
741.7085
789.7557
824.2666
835.0021
853.6589
896.2787
918.9131
942.0292
956.8046
981.1542
994.9140
1000.6028
1012.4476
1039.8951
1043.9277
1075.1901
1088.6724
1109.2153
1116.7794
1130.5315
1157.9090
1174.4510
1190.7552
1227.9063
1257.9095
1275.8782
1291.3818
1336.6695
1345.9914
1363.3962
1367.4248
1387.7654
1395.4081
1420.9433
1439.9017
1459.2034
1461.9007
1467.0771
1469.7056
1470.6607
1476.7664
1477.1821
1484.2825
1488.0636
1493.0366
1537.8481
1578.6348
1594.2703
2855.7597
2867.8120
2960.6921
2986.7417
2993.2554
3018.4584
3018.7541
3020.9291
3076.1664
3079.3264
3085.8425
3093.7081
3097.0351
3100.1103
3155.4170
3162.0436
3174.1790
3186.2872
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6981
-2.8373
0.2340
3.3149
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.3440
-106.2822
-105.2371
-8.6521
-1.3405
0.4733
Report data
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