GENERAL INFO

Title: 000094307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -765.567136976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3531 -0.3521 -1.2086 4.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2167 -89.8860 -97.0773 14.6218 5.7695 -3.2969

JOB |

Energies

Energy Value Units
SCF Done: -765.567152148 Eh
Zero-point correction 0.235041 Eh
Thermal correction to Energy 0.252031 Eh
Thermal correction to Enthalpy 0.252975 Eh
Thermal correction to Gibbs Free Energy 0.189059 Eh
Sum of electronic and zero-point Energies -765.332111 Eh
Sum of electronic and thermal Energies -765.315121 Eh
Sum of electronic and thermal Enthalpies -765.314177 Eh
Sum of electronic and thermal Free Energies -765.378093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3454 -0.5179 1.1752 4.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5121 -89.0414 -97.2889 -15.6539 4.8688 3.3821

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