GENERAL INFO

Title: 000253494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155731
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: -765.587374755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 1.5552 -0.4195 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5360 -84.4860 -98.7723 -7.7263 16.7324 -0.3487

JOB |

Energies

Energy Value Units
SCF Done: -765.587417331 Eh
Zero-point correction 0.237858 Eh
Thermal correction to Energy 0.252981 Eh
Thermal correction to Enthalpy 0.253925 Eh
Thermal correction to Gibbs Free Energy 0.195219 Eh
Sum of electronic and zero-point Energies -765.349559 Eh
Sum of electronic and thermal Energies -765.334437 Eh
Sum of electronic and thermal Enthalpies -765.333492 Eh
Sum of electronic and thermal Free Energies -765.392199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6423 -1.5887 -0.3631 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8623 -85.0740 -98.9058 -8.7865 -16.4345 -0.7531

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