GENERAL INFO

Title: 000107301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3
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: -614.311125773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5418 -1.5251 1.8764 2.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2371 -76.7446 -77.1300 -8.0640 -1.5216 1.8212

JOB |

Energies

Energy Value Units
SCF Done: -614.311100514 Eh
Zero-point correction 0.220846 Eh
Thermal correction to Energy 0.234332 Eh
Thermal correction to Enthalpy 0.235276 Eh
Thermal correction to Gibbs Free Energy 0.178562 Eh
Sum of electronic and zero-point Energies -614.090255 Eh
Sum of electronic and thermal Energies -614.076769 Eh
Sum of electronic and thermal Enthalpies -614.075825 Eh
Sum of electronic and thermal Free Energies -614.132538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5230 1.8441 -1.5835 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9742 -77.6508 -76.5844 7.6692 2.8265 1.7128

Report data Creative Commons License
This HTML file Creative Commons License