GENERAL INFO
Title:
000060120
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37356
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 21 N 1 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:
-827.367022417
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0235
-0.5327
1.2026
1.6666
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.5430
-111.6154
-122.1468
5.3923
2.0877
6.8286
JOB
|
Energies
Energy
Value
Units
SCF Done:
-827.366910452
Eh
Zero-point correction
0.347909
Eh
Thermal correction to Energy
0.364596
Eh
Thermal correction to Enthalpy
0.365540
Eh
Thermal correction to Gibbs Free Energy
0.301459
Eh
Sum of electronic and zero-point Energies
-827.019002
Eh
Sum of electronic and thermal Energies
-827.002314
Eh
Sum of electronic and thermal Enthalpies
-827.001370
Eh
Sum of electronic and thermal Free Energies
-827.065451
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.7482
35.9665
39.7250
72.7257
109.5342
126.0880
202.4606
218.3113
229.9978
262.0765
279.5570
288.2125
306.4052
321.9658
358.9992
404.9691
421.7444
446.2600
459.1148
480.5566
509.9419
514.5635
548.7861
563.5694
569.5187
574.6837
593.1852
669.6816
688.2420
728.3024
741.2843
765.0029
768.2702
787.2136
793.9743
808.6405
821.1293
831.1487
854.0897
864.3819
867.5822
882.6747
921.1031
924.1104
944.8500
958.5522
964.0378
981.0616
986.1899
990.2082
1018.3234
1029.7067
1039.9914
1056.8270
1059.0799
1075.3825
1103.1986
1119.0588
1134.7961
1144.8810
1162.9638
1176.0855
1176.4155
1195.6159
1206.4068
1216.0719
1236.4682
1238.2334
1261.7230
1269.1001
1270.5770
1276.1403
1293.2135
1303.3357
1305.3245
1311.7665
1317.4477
1323.1115
1338.8179
1342.6141
1358.6554
1368.8218
1410.7437
1424.2806
1428.4493
1458.4053
1462.6382
1465.0120
1467.9144
1469.1946
1474.6285
1486.5799
1517.1470
1583.8554
1606.0961
1638.7271
2970.7812
2974.5033
2976.4813
2989.9621
2994.5227
3004.4822
3012.0489
3022.6197
3029.2758
3031.9653
3039.6064
3057.7117
3062.4733
3068.1232
3088.0873
3121.6014
3123.5144
3141.5738
3147.0712
3162.5880
3584.9849
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0429
0.1048
1.2954
1.6663
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.3999
-108.3391
-125.1773
5.8221
-0.2219
-2.2362
Report data
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