GENERAL INFO

Title: 000238949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.808887865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3631 0.2032 0.8531 2.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9764 -98.6026 -91.5346 -0.6813 12.3225 0.5450

JOB |

Energies

Energy Value Units
SCF Done: -766.808814743 Eh
Zero-point correction 0.257865 Eh
Thermal correction to Energy 0.274996 Eh
Thermal correction to Enthalpy 0.275940 Eh
Thermal correction to Gibbs Free Energy 0.211661 Eh
Sum of electronic and zero-point Energies -766.550949 Eh
Sum of electronic and thermal Energies -766.533819 Eh
Sum of electronic and thermal Enthalpies -766.532875 Eh
Sum of electronic and thermal Free Energies -766.597153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3052 0.9433 0.3868 2.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8663 -90.2112 -98.4402 -12.8821 -0.8162 1.8153

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