GENERAL INFO

Title: 000283934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177892
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: -765.649276805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7773 2.4272 -2.7706 4.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4108 -95.7323 -97.4076 8.5935 2.7746 -1.7611

JOB |

Energies

Energy Value Units
SCF Done: -765.649295632 Eh
Zero-point correction 0.236154 Eh
Thermal correction to Energy 0.252093 Eh
Thermal correction to Enthalpy 0.253037 Eh
Thermal correction to Gibbs Free Energy 0.190040 Eh
Sum of electronic and zero-point Energies -765.413142 Eh
Sum of electronic and thermal Energies -765.397203 Eh
Sum of electronic and thermal Enthalpies -765.396259 Eh
Sum of electronic and thermal Free Energies -765.459256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7299 -3.3378 1.6391 4.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2013 -94.3602 -98.4713 -7.5793 -5.9277 -0.3075

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