GENERAL INFO

Title: 000085214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.282278930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2228 0.2947 1.7344 1.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5468 -78.6714 -79.5509 8.3184 -8.6336 0.9457

JOB |

Energies

Energy Value Units
SCF Done: -688.282280149 Eh
Zero-point correction 0.201824 Eh
Thermal correction to Energy 0.216638 Eh
Thermal correction to Enthalpy 0.217582 Eh
Thermal correction to Gibbs Free Energy 0.157467 Eh
Sum of electronic and zero-point Energies -688.080456 Eh
Sum of electronic and thermal Energies -688.065642 Eh
Sum of electronic and thermal Enthalpies -688.064698 Eh
Sum of electronic and thermal Free Energies -688.124813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1358 0.2065 -1.7561 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4358 -76.6988 -79.7847 -11.3340 5.6290 1.0382

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