GENERAL INFO

Title: 000075864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47755
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: -688.291597108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9989 1.1378 -0.0235 3.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1550 -97.4566 -82.2346 5.4286 -0.3358 0.5915

JOB |

Energies

Energy Value Units
SCF Done: -688.291613027 Eh
Zero-point correction 0.201314 Eh
Thermal correction to Energy 0.215836 Eh
Thermal correction to Enthalpy 0.216780 Eh
Thermal correction to Gibbs Free Energy 0.160516 Eh
Sum of electronic and zero-point Energies -688.090299 Eh
Sum of electronic and thermal Energies -688.075777 Eh
Sum of electronic and thermal Enthalpies -688.074833 Eh
Sum of electronic and thermal Free Energies -688.131097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9842 1.1762 0.0053 3.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7932 -97.6609 -82.2129 5.0623 -0.0091 -0.0196

Report data Creative Commons License
This HTML file Creative Commons License