GENERAL INFO
Title:
000053874
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35078
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 17 Cl 1 N 2 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:
-1263.54404166
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9384
-1.1119
2.3618
3.2514
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0270
-122.7658
-122.0528
-0.0525
-2.7388
-4.1341
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1263.54403002
Eh
Zero-point correction
0.294146
Eh
Thermal correction to Energy
0.313170
Eh
Thermal correction to Enthalpy
0.314114
Eh
Thermal correction to Gibbs Free Energy
0.243450
Eh
Sum of electronic and zero-point Energies
-1263.249885
Eh
Sum of electronic and thermal Energies
-1263.230860
Eh
Sum of electronic and thermal Enthalpies
-1263.229916
Eh
Sum of electronic and thermal Free Energies
-1263.300580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.7599
20.3964
30.9719
54.1933
69.5933
81.4277
104.8357
126.5939
147.1302
162.7218
196.2439
199.1661
222.8861
241.9869
269.6285
300.7669
314.5644
335.6988
381.4217
405.6609
416.0193
458.4422
473.9767
510.5000
512.5991
536.7473
568.4329
593.2879
608.4053
616.3426
645.6818
678.5824
705.3096
711.2926
735.1644
753.7342
772.3972
804.2859
814.0391
859.0459
860.1474
894.5000
914.2667
939.9291
969.0115
970.1056
982.6954
989.4785
992.9730
994.4736
1000.6077
1025.1855
1052.1967
1076.4963
1082.0618
1095.4985
1138.1240
1163.6900
1169.7711
1178.2339
1180.7945
1184.1056
1205.2371
1215.6616
1237.2312
1242.9046
1281.0115
1295.1690
1326.8217
1362.8761
1370.9174
1389.1223
1398.7071
1417.5130
1440.0410
1449.8177
1455.2188
1465.4307
1466.6091
1478.4451
1479.1529
1487.7636
1496.4465
1573.5169
1593.8199
1608.7725
1615.5455
1637.3780
2817.8986
2847.7401
2956.0268
2958.2621
2981.3280
3064.2843
3091.6092
3112.2073
3123.9853
3135.9128
3137.3115
3151.5739
3157.2032
3163.1769
3178.8826
3445.8364
3493.3092
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8876
-0.9173
-2.4831
3.2512
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.9594
-123.4986
-121.6102
1.5057
-3.7455
3.8711
Report data
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