GENERAL INFO
Title:
000117365
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89585
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 25 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:
-1533.71179560
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7487
0.7281
-0.5280
1.1703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-185.8148
-177.3830
-148.4905
-2.2389
-6.9692
-0.7599
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1533.71170082
Eh
Zero-point correction
0.419922
Eh
Thermal correction to Energy
0.443563
Eh
Thermal correction to Enthalpy
0.444507
Eh
Thermal correction to Gibbs Free Energy
0.362326
Eh
Sum of electronic and zero-point Energies
-1533.291779
Eh
Sum of electronic and thermal Energies
-1533.268138
Eh
Sum of electronic and thermal Enthalpies
-1533.267193
Eh
Sum of electronic and thermal Free Energies
-1533.349375
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.2286
13.2040
21.4258
31.6714
45.2203
73.2481
79.5467
92.6770
102.8164
140.6490
156.7880
165.8038
179.3954
208.9361
233.8551
250.9457
260.3559
278.2977
296.6852
316.2520
342.5205
349.2501
372.6081
392.4255
404.6543
415.0542
428.1178
433.6240
447.7212
453.0861
460.7153
487.2942
497.0476
497.8576
533.1872
537.8435
573.6936
585.8991
621.6057
624.8560
672.6363
682.7149
693.9044
714.7564
749.2438
781.8945
801.3129
803.5021
807.3489
822.5412
836.9127
843.8444
866.9531
871.4486
912.9260
917.3183
930.0601
932.7580
946.3150
951.7140
961.8165
965.3937
969.2582
990.7939
1008.2589
1014.5710
1046.0985
1058.4656
1061.7057
1070.9083
1072.2362
1082.5422
1090.5019
1108.0422
1110.8610
1130.9456
1144.0786
1148.5094
1160.8436
1173.3233
1174.4934
1184.6727
1197.2686
1210.6956
1217.6463
1220.4223
1225.0218
1238.4650
1249.1321
1262.8007
1282.6994
1289.4433
1293.3802
1300.7413
1324.2876
1325.8720
1335.2120
1344.2704
1349.9434
1351.8662
1365.9043
1369.2457
1372.5804
1376.1424
1380.7026
1383.1729
1391.6622
1405.2094
1449.0391
1451.8247
1453.2826
1457.5602
1459.7743
1461.3479
1469.4768
1474.6495
1478.3689
1495.3443
1580.5509
1586.5113
1605.0161
1615.9104
2858.2730
2871.4306
2885.5774
2915.3223
2921.7008
2958.9021
2981.0377
2991.7338
3031.0311
3032.8810
3034.0500
3037.6422
3051.5067
3054.5703
3056.0044
3099.8301
3109.4272
3126.5126
3151.8560
3157.3145
3158.6245
3165.3477
3176.3533
3179.7253
3534.8743
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8635
0.6789
0.4038
1.1703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.6966
-176.5262
-149.6682
-0.3735
-9.0874
3.3669
Report data
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