GENERAL INFO

Title: 000180927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106446
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: -765.639790970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5264 0.1278 -0.1289 0.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6893 -88.4300 -97.3992 -0.6513 -2.4714 2.7317

JOB |

Energies

Energy Value Units
SCF Done: -765.639778295 Eh
Zero-point correction 0.237367 Eh
Thermal correction to Energy 0.253077 Eh
Thermal correction to Enthalpy 0.254021 Eh
Thermal correction to Gibbs Free Energy 0.192378 Eh
Sum of electronic and zero-point Energies -765.402411 Eh
Sum of electronic and thermal Energies -765.386701 Eh
Sum of electronic and thermal Enthalpies -765.385757 Eh
Sum of electronic and thermal Free Energies -765.447400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5373 -0.0836 -0.1192 0.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5851 -88.6619 -97.1722 -0.2155 2.8914 -2.7517

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