GENERAL INFO

Title: 000135269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69051
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: -765.632624157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3266 -0.4211 -1.1473 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9298 -81.0467 -100.8759 1.7280 -3.4602 3.4215

JOB |

Energies

Energy Value Units
SCF Done: -765.632553863 Eh
Zero-point correction 0.235983 Eh
Thermal correction to Energy 0.252192 Eh
Thermal correction to Enthalpy 0.253136 Eh
Thermal correction to Gibbs Free Energy 0.190146 Eh
Sum of electronic and zero-point Energies -765.396571 Eh
Sum of electronic and thermal Energies -765.380362 Eh
Sum of electronic and thermal Enthalpies -765.379418 Eh
Sum of electronic and thermal Free Energies -765.442408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3410 -0.5169 -1.0898 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2742 -80.5961 -101.2379 1.3426 -3.2292 1.0692

Report data Creative Commons License
This HTML file Creative Commons License