GENERAL INFO

Title: 000083442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -652.659768584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 1.2852 -0.0066 1.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3967 -72.1021 -82.9669 -0.0961 -16.1672 -0.0682

JOB |

Energies

Energy Value Units
SCF Done: -652.659736895 Eh
Zero-point correction 0.238003 Eh
Thermal correction to Energy 0.252976 Eh
Thermal correction to Enthalpy 0.253920 Eh
Thermal correction to Gibbs Free Energy 0.193651 Eh
Sum of electronic and zero-point Energies -652.421734 Eh
Sum of electronic and thermal Energies -652.406761 Eh
Sum of electronic and thermal Enthalpies -652.405817 Eh
Sum of electronic and thermal Free Energies -652.466086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2849 0.0000 1.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1637 -72.1597 -84.1991 -0.0013 -16.1748 -0.0016

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