GENERAL INFO
Title:
000000001
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/5393
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 17 N 1 O 4
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:
-707.867167433
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.8088
3.0585
-3.9833
14.6936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.7730
-86.5021
-90.8845
25.3155
-14.2712
16.8213
JOB
|
Energies
Energy
Value
Units
SCF Done:
-707.867201890
Eh
Zero-point correction
0.256603
Eh
Thermal correction to Energy
0.272133
Eh
Thermal correction to Enthalpy
0.273077
Eh
Thermal correction to Gibbs Free Energy
0.213736
Eh
Sum of electronic and zero-point Energies
-707.610599
Eh
Sum of electronic and thermal Energies
-707.595069
Eh
Sum of electronic and thermal Enthalpies
-707.594124
Eh
Sum of electronic and thermal Free Energies
-707.653466
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.5605
45.8164
53.8148
70.5324
81.0574
84.2905
109.7453
152.3138
196.4926
218.3701
237.1707
242.5376
257.6769
288.5414
297.1609
338.3995
368.6499
387.7857
430.3420
442.8994
469.5940
518.6464
537.7761
555.7608
580.3551
600.7715
661.4862
744.5632
763.0800
804.4120
855.0007
895.5888
909.2564
924.7227
950.0451
992.0696
1001.1259
1011.1584
1041.2110
1056.5979
1056.6906
1107.8786
1120.4673
1140.3042
1185.6898
1214.5090
1221.6811
1224.9727
1237.6991
1253.1226
1295.4634
1297.9501
1350.6875
1384.2716
1388.6164
1419.9335
1428.6976
1432.1830
1447.0746
1449.4109
1450.5694
1450.8470
1463.3320
1472.3877
1481.7532
1489.1925
1496.1679
1511.4734
1600.1219
1609.4024
2538.8914
2989.4957
2990.9032
3006.2670
3017.8011
3019.3347
3028.3717
3039.2961
3082.6453
3097.1468
3105.1294
3122.2419
3134.2902
3138.7254
3142.1628
3144.1546
3179.5255
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.6192
0.6180
-1.3403
14.6935
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.8442
-79.7062
-82.3073
26.3835
-10.2561
10.0229
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