GENERAL INFO

Title: 000074469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42127
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: -688.287453068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2573 -2.5562 0.4453 2.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0573 -71.0777 -88.1044 2.0098 1.6762 2.0258

JOB |

Energies

Energy Value Units
SCF Done: -688.287473435 Eh
Zero-point correction 0.202629 Eh
Thermal correction to Energy 0.216836 Eh
Thermal correction to Enthalpy 0.217780 Eh
Thermal correction to Gibbs Free Energy 0.160284 Eh
Sum of electronic and zero-point Energies -688.084845 Eh
Sum of electronic and thermal Energies -688.070637 Eh
Sum of electronic and thermal Enthalpies -688.069693 Eh
Sum of electronic and thermal Free Energies -688.127190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1393 2.6161 -0.4136 2.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1147 -70.9786 -88.1471 -2.4456 -1.6580 2.6181

Report data Creative Commons License
This HTML file Creative Commons License