GENERAL INFO

Title: 000010131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7840
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: -651.453180968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.0497 -0.3347 2.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1185 -79.4012 -83.5261 1.7658 3.8497 -1.4704

JOB |

Energies

Energy Value Units
SCF Done: -651.453195696 Eh
Zero-point correction 0.218420 Eh
Thermal correction to Energy 0.232654 Eh
Thermal correction to Enthalpy 0.233598 Eh
Thermal correction to Gibbs Free Energy 0.175839 Eh
Sum of electronic and zero-point Energies -651.234775 Eh
Sum of electronic and thermal Energies -651.220541 Eh
Sum of electronic and thermal Enthalpies -651.219597 Eh
Sum of electronic and thermal Free Energies -651.277356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 2.0126 0.5123 2.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1500 -79.9322 -83.2002 -2.0101 3.8045 1.7314

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