GENERAL INFO
Title:
000051196
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/32467
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 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:
-995.817172807
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5402
3.1113
2.7679
4.8779
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.1654
-134.0777
-143.0550
8.7966
11.3027
2.3900
JOB
|
Energies
Energy
Value
Units
SCF Done:
-995.817039906
Eh
Zero-point correction
0.372693
Eh
Thermal correction to Energy
0.392298
Eh
Thermal correction to Enthalpy
0.393242
Eh
Thermal correction to Gibbs Free Energy
0.324187
Eh
Sum of electronic and zero-point Energies
-995.444346
Eh
Sum of electronic and thermal Energies
-995.424742
Eh
Sum of electronic and thermal Enthalpies
-995.423798
Eh
Sum of electronic and thermal Free Energies
-995.492853
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.2561
34.7725
37.0241
62.4938
74.7354
109.7846
139.6879
158.4813
171.7705
192.8689
221.0227
242.6333
266.8433
284.5396
303.7505
324.7605
338.5125
342.8377
356.0689
375.2769
409.5777
415.2717
435.2342
453.2732
462.4579
523.4675
531.5479
540.8201
553.9262
584.7413
596.4732
616.8584
633.6406
668.1491
672.1006
713.7738
727.5191
737.8591
771.1734
781.6124
790.6753
817.9720
821.6857
823.5474
851.1904
859.6824
875.7572
881.3222
909.9960
912.9162
928.1543
941.0550
942.3371
959.0717
970.3787
978.0578
985.0924
996.3516
1008.2600
1024.3408
1032.1866
1042.7703
1052.9502
1060.2864
1074.4140
1084.6700
1118.1499
1135.5654
1151.8115
1155.5520
1165.2263
1196.3267
1200.2226
1209.2400
1225.9304
1228.0532
1246.9319
1252.7193
1256.1888
1266.0563
1283.9214
1292.3082
1299.1328
1302.0002
1306.5113
1311.9792
1318.1733
1325.0301
1336.4109
1344.2475
1348.5016
1351.6732
1364.6604
1380.7500
1399.7115
1429.3829
1431.3103
1468.9690
1473.7114
1474.4542
1480.9831
1493.1444
1510.0873
1551.7509
1587.2324
1640.7563
1652.7107
2943.9740
2985.1056
2988.6893
2993.2412
3002.0863
3005.1404
3015.8104
3039.7720
3043.7385
3060.1256
3066.9322
3072.1854
3077.4234
3087.9957
3116.9718
3124.8113
3164.4459
3169.6404
3170.5123
3192.8668
3199.7356
3587.1157
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6478
3.8441
1.4179
4.8783
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.3197
-132.7161
-144.0515
13.6175
5.6212
-2.2185
Report data
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