GENERAL INFO

Title: 000156203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94634
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: -614.367259960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8185 -2.5652 -0.3189 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6328 -72.5830 -79.7511 -9.9125 -2.8912 -3.1833

JOB |

Energies

Energy Value Units
SCF Done: -614.367258833 Eh
Zero-point correction 0.221796 Eh
Thermal correction to Energy 0.234692 Eh
Thermal correction to Enthalpy 0.235636 Eh
Thermal correction to Gibbs Free Energy 0.183328 Eh
Sum of electronic and zero-point Energies -614.145463 Eh
Sum of electronic and thermal Energies -614.132567 Eh
Sum of electronic and thermal Enthalpies -614.131623 Eh
Sum of electronic and thermal Free Energies -614.183930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7410 2.6970 0.3864 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9088 -73.2099 -79.8380 10.5508 2.8828 -3.3169

Report data Creative Commons License
This HTML file Creative Commons License