GENERAL INFO

Title: 000277927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177342
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: -765.642490261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2997 0.7313 2.4025 2.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4936 -85.1750 -98.7644 -0.0206 5.7449 -0.4367

JOB |

Energies

Energy Value Units
SCF Done: -765.642482005 Eh
Zero-point correction 0.236908 Eh
Thermal correction to Energy 0.252971 Eh
Thermal correction to Enthalpy 0.253915 Eh
Thermal correction to Gibbs Free Energy 0.189608 Eh
Sum of electronic and zero-point Energies -765.405574 Eh
Sum of electronic and thermal Energies -765.389511 Eh
Sum of electronic and thermal Enthalpies -765.388567 Eh
Sum of electronic and thermal Free Energies -765.452874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2789 -0.7133 2.4104 2.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4215 -85.1702 -98.9124 0.1140 -5.4878 0.4616

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