GENERAL INFO
Title:
000109401
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85394
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 31 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:
-757.201247095
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8572
2.4630
-1.1668
4.7229
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0292
-123.9050
-111.7377
2.8723
4.9018
4.6686
JOB
|
Energies
Energy
Value
Units
SCF Done:
-757.201212034
Eh
Zero-point correction
0.438783
Eh
Thermal correction to Energy
0.462208
Eh
Thermal correction to Enthalpy
0.463152
Eh
Thermal correction to Gibbs Free Energy
0.383413
Eh
Sum of electronic and zero-point Energies
-756.762429
Eh
Sum of electronic and thermal Energies
-756.739004
Eh
Sum of electronic and thermal Enthalpies
-756.738060
Eh
Sum of electronic and thermal Free Energies
-756.817799
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0117
24.7722
29.1507
35.3195
54.5355
66.9912
72.6138
78.7966
81.5067
98.6359
114.3444
161.9065
169.9913
191.5244
195.5528
204.7221
214.3587
221.0232
224.1549
250.1086
258.0449
284.7436
288.3497
310.5439
342.3366
358.8275
372.0157
387.4353
419.5534
434.0576
445.9734
496.0329
531.8398
565.8391
587.9029
717.2894
742.1219
761.9988
766.1831
783.2859
827.2302
832.4114
861.0810
870.6495
879.5263
888.2411
910.9198
937.0798
946.5228
964.6374
992.0230
1008.6344
1015.7565
1030.1939
1035.6415
1043.1034
1047.7149
1054.6614
1065.3069
1069.1493
1081.8815
1091.9082
1116.5641
1142.5914
1152.9876
1155.9784
1166.0153
1187.3244
1196.5562
1222.8497
1234.3404
1245.1292
1247.7738
1261.1175
1267.5907
1277.0946
1291.7899
1299.6715
1306.8743
1315.9082
1322.9928
1327.5795
1334.6300
1345.4995
1346.5986
1353.3870
1359.9189
1364.5547
1378.1261
1384.3966
1388.3599
1390.5551
1398.5904
1434.7345
1444.3394
1458.4497
1462.8522
1467.1225
1468.3354
1469.5125
1474.9758
1476.2557
1476.3913
1479.7040
1482.9041
1483.1454
1485.1622
1492.5344
1492.8160
2205.9386
2921.1565
2936.3174
2945.9669
2953.3166
2957.0336
2962.2765
2964.6510
2970.7739
2971.1164
2973.6957
2974.3724
2981.6336
2986.9248
2987.6205
2993.8271
3007.1006
3009.7702
3014.6341
3018.5141
3021.0312
3025.8624
3049.6887
3056.6717
3063.0739
3065.6642
3066.2183
3066.5361
3066.7434
3074.8596
3080.9565
3085.4377
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5963
0.1843
1.0692
4.7226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.7435
-110.1849
-119.4337
-9.9635
4.2451
4.9658
Report data
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