GENERAL INFO

Title: 000225856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134325
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: -765.568100269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2519 0.8989 1.5315 1.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6423 -93.5797 -95.6202 0.0779 -6.3608 1.1161

JOB |

Energies

Energy Value Units
SCF Done: -765.568100131 Eh
Zero-point correction 0.238240 Eh
Thermal correction to Energy 0.252830 Eh
Thermal correction to Enthalpy 0.253774 Eh
Thermal correction to Gibbs Free Energy 0.195415 Eh
Sum of electronic and zero-point Energies -765.329861 Eh
Sum of electronic and thermal Energies -765.315270 Eh
Sum of electronic and thermal Enthalpies -765.314326 Eh
Sum of electronic and thermal Free Energies -765.372685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1814 0.3862 -1.7422 1.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5793 -94.8616 -94.4189 -0.5178 -5.6612 -2.0432

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