GENERAL INFO
Title:
000108846
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85719
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 21 N 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:
-861.583024453
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.3279
1.3850
-0.9569
8.4963
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.6864
-126.6744
-121.2259
-5.3665
3.9367
4.0260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-861.582950856
Eh
Zero-point correction
0.347050
Eh
Thermal correction to Energy
0.368044
Eh
Thermal correction to Enthalpy
0.368988
Eh
Thermal correction to Gibbs Free Energy
0.291931
Eh
Sum of electronic and zero-point Energies
-861.235901
Eh
Sum of electronic and thermal Energies
-861.214907
Eh
Sum of electronic and thermal Enthalpies
-861.213963
Eh
Sum of electronic and thermal Free Energies
-861.291019
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.4154
13.3517
19.1228
46.8255
49.5366
61.2794
83.1938
85.6406
94.7412
120.8598
122.0497
135.0571
174.3543
186.7393
211.8234
225.4169
270.9923
284.7666
306.5829
361.8711
398.9716
405.0083
405.5324
432.6385
443.5781
480.0074
519.1319
550.6451
551.5466
581.0449
632.8912
644.8775
667.7734
720.8498
728.2024
742.9420
755.8478
774.1152
806.1881
815.4730
817.5222
866.5221
881.2596
887.3961
901.8195
930.6961
963.3660
986.2463
988.3365
1003.2909
1006.0758
1008.1396
1011.4686
1026.1713
1037.4358
1051.7858
1071.6070
1076.8699
1079.2521
1110.5514
1116.1145
1184.5802
1184.7287
1197.9282
1201.2322
1217.8445
1228.3678
1235.2922
1250.8071
1265.8341
1266.3265
1278.0216
1287.1256
1289.9355
1303.2431
1304.3945
1329.9291
1331.3717
1348.6616
1352.2189
1356.1307
1376.2341
1387.2722
1413.8386
1418.5370
1461.1669
1461.6405
1465.8071
1470.7077
1475.9685
1477.6272
1484.2502
1488.0857
1501.2752
1501.7745
1556.3987
1563.5596
1617.6032
2174.2167
2950.7111
2951.2521
2958.2381
2967.0903
2970.0790
2971.9483
2980.5525
2985.8540
2995.1206
3009.9526
3022.1914
3035.3586
3050.5108
3068.2665
3071.8408
3113.9174
3119.0694
3153.9975
3154.7702
3175.0146
3178.9976
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.3174
1.5347
0.8115
8.4966
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.9977
-125.7541
-122.1937
-6.8255
-3.3712
-4.5468
Report data
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