GENERAL INFO

Title: 000236690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.626858469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7103 0.1462 -0.0974 1.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2398 -95.5286 -94.6868 14.7200 -5.2515 0.4239

JOB |

Energies

Energy Value Units
SCF Done: -765.626851906 Eh
Zero-point correction 0.235633 Eh
Thermal correction to Energy 0.252406 Eh
Thermal correction to Enthalpy 0.253350 Eh
Thermal correction to Gibbs Free Energy 0.188296 Eh
Sum of electronic and zero-point Energies -765.391218 Eh
Sum of electronic and thermal Energies -765.374446 Eh
Sum of electronic and thermal Enthalpies -765.373502 Eh
Sum of electronic and thermal Free Energies -765.438556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7137 -0.1324 0.0284 1.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1819 -95.0205 -94.5109 -16.2211 0.0350 -0.0696

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