GENERAL INFO

Title: 000093867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -769.197762760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1515 -0.3555 0.1050 2.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5796 -89.6753 -103.7688 -1.0205 -1.1976 -5.0969

JOB |

Energies

Energy Value Units
SCF Done: -769.197770933 Eh
Zero-point correction 0.301568 Eh
Thermal correction to Energy 0.320678 Eh
Thermal correction to Enthalpy 0.321623 Eh
Thermal correction to Gibbs Free Energy 0.249850 Eh
Sum of electronic and zero-point Energies -768.896203 Eh
Sum of electronic and thermal Energies -768.877092 Eh
Sum of electronic and thermal Enthalpies -768.876148 Eh
Sum of electronic and thermal Free Energies -768.947921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1424 -0.3933 -0.1454 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5106 -90.4445 -103.0204 1.1940 -1.1158 5.9948

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