GENERAL INFO

Title: 000141314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.466936931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.3857 0.0016 1.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0782 -74.5012 -89.9514 0.0185 13.2753 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -651.466914178 Eh
Zero-point correction 0.218748 Eh
Thermal correction to Energy 0.230919 Eh
Thermal correction to Enthalpy 0.231863 Eh
Thermal correction to Gibbs Free Energy 0.178253 Eh
Sum of electronic and zero-point Energies -651.248166 Eh
Sum of electronic and thermal Energies -651.235995 Eh
Sum of electronic and thermal Enthalpies -651.235051 Eh
Sum of electronic and thermal Free Energies -651.288661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.3851 -0.0005 1.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0909 -74.7959 -82.9422 -0.0056 -17.1605 -0.0045

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