GENERAL INFO

Title: 000066885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -689.446080832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1481 0.3442 -0.1466 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6916 -81.3747 -79.9523 18.7311 3.7621 0.6740

JOB |

Energies

Energy Value Units
SCF Done: -689.446057156 Eh
Zero-point correction 0.225053 Eh
Thermal correction to Energy 0.239930 Eh
Thermal correction to Enthalpy 0.240874 Eh
Thermal correction to Gibbs Free Energy 0.181566 Eh
Sum of electronic and zero-point Energies -689.221004 Eh
Sum of electronic and thermal Energies -689.206127 Eh
Sum of electronic and thermal Enthalpies -689.205183 Eh
Sum of electronic and thermal Free Energies -689.264491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1540 0.3163 -0.0535 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5112 -81.8501 -79.6545 18.7599 5.4382 0.9108

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