GENERAL INFO
Title:
000065659
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38369
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 19 Cl 1 N 2 O 2
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:
-1263.75617425
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2539
-0.2845
-1.2813
4.4518
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.7224
-132.7026
-118.8960
-10.2789
0.0103
0.9495
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1263.75624808
Eh
Zero-point correction
0.312141
Eh
Thermal correction to Energy
0.330358
Eh
Thermal correction to Enthalpy
0.331302
Eh
Thermal correction to Gibbs Free Energy
0.262691
Eh
Sum of electronic and zero-point Energies
-1263.444107
Eh
Sum of electronic and thermal Energies
-1263.425890
Eh
Sum of electronic and thermal Enthalpies
-1263.424946
Eh
Sum of electronic and thermal Free Energies
-1263.493557
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7974
20.5112
36.0280
52.6319
68.8393
86.2656
99.9868
128.6090
176.8456
181.8780
239.3124
244.4600
259.5990
279.0143
293.1072
315.0532
317.8483
354.6350
407.6909
411.7709
413.4213
453.0510
467.2735
478.7433
500.7955
572.4542
617.6294
623.4843
672.2827
694.4252
722.2836
740.1341
761.6679
790.9752
806.3744
822.1840
828.5708
837.8796
853.9290
877.7995
903.3438
943.8501
950.0014
984.9435
989.9053
999.4032
1025.9217
1044.1383
1052.3101
1062.7357
1071.1417
1076.7401
1093.2010
1106.8106
1108.9012
1134.6325
1145.5986
1162.5370
1186.2784
1189.6996
1215.9857
1222.0040
1257.4975
1261.8699
1278.3768
1280.9035
1291.7052
1299.3801
1327.8821
1339.0506
1346.7434
1355.1579
1363.7155
1369.1600
1369.4942
1387.8393
1392.3840
1442.9289
1448.5872
1449.8531
1457.2576
1463.9628
1473.3716
1476.4729
1479.1027
1504.3053
1565.0895
1595.6492
1602.2060
2883.5744
2887.4359
2897.6283
2934.5467
2949.5964
2977.9531
2995.5570
3019.7609
3026.7858
3047.8602
3052.8447
3080.0341
3083.6003
3087.0217
3127.3986
3155.5051
3168.8001
3175.3716
3388.4542
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0907
-1.1901
1.2939
4.4524
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.4829
-137.7619
-118.8149
7.9887
-0.7432
1.1200
Report data
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