GENERAL INFO

Title: 000012491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4
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: -765.638668875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0479 -0.0534 -0.0081 2.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5880 -91.7699 -94.1979 -10.9715 0.0171 -0.1101

JOB |

Energies

Energy Value Units
SCF Done: -765.638671245 Eh
Zero-point correction 0.236594 Eh
Thermal correction to Energy 0.253105 Eh
Thermal correction to Enthalpy 0.254049 Eh
Thermal correction to Gibbs Free Energy 0.190133 Eh
Sum of electronic and zero-point Energies -765.402077 Eh
Sum of electronic and thermal Energies -765.385566 Eh
Sum of electronic and thermal Enthalpies -765.384622 Eh
Sum of electronic and thermal Free Energies -765.448538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0469 -0.0843 0.0050 2.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3284 -92.1108 -94.1987 -10.8655 0.0010 -0.0158

Report data Creative Commons License
This HTML file Creative Commons License