GENERAL INFO

Title: 000071918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46150
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: -689.443764528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1565 -1.5039 -0.0126 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8343 -71.5645 -82.7429 -7.8098 1.6570 1.3804

JOB |

Energies

Energy Value Units
SCF Done: -689.443765744 Eh
Zero-point correction 0.224752 Eh
Thermal correction to Energy 0.239779 Eh
Thermal correction to Enthalpy 0.240723 Eh
Thermal correction to Gibbs Free Energy 0.182176 Eh
Sum of electronic and zero-point Energies -689.219014 Eh
Sum of electronic and thermal Energies -689.203987 Eh
Sum of electronic and thermal Enthalpies -689.203043 Eh
Sum of electronic and thermal Free Energies -689.261590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1057 -1.5414 0.0385 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1348 -72.1236 -82.6903 8.0445 1.4821 -1.8659

Report data Creative Commons License
This HTML file Creative Commons License