GENERAL INFO

Title: 000076670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48616
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: -688.287563917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0978 -4.8834 0.1090 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2161 -78.7143 -80.6543 -4.9097 1.6051 1.6118

JOB |

Energies

Energy Value Units
SCF Done: -688.287559619 Eh
Zero-point correction 0.203043 Eh
Thermal correction to Energy 0.217378 Eh
Thermal correction to Enthalpy 0.218322 Eh
Thermal correction to Gibbs Free Energy 0.160489 Eh
Sum of electronic and zero-point Energies -688.084517 Eh
Sum of electronic and thermal Energies -688.070182 Eh
Sum of electronic and thermal Enthalpies -688.069238 Eh
Sum of electronic and thermal Free Energies -688.127070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0709 -4.8903 -0.0544 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3404 -79.2772 -80.6799 4.5612 1.5198 -1.9073

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