GENERAL INFO

Title: 000239867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O3
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: -615.538283690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3567 -2.4062 2.8005 3.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7669 -79.7562 -80.2151 10.5236 1.5495 2.6076

JOB |

Energies

Energy Value Units
SCF Done: -615.538252980 Eh
Zero-point correction 0.241236 Eh
Thermal correction to Energy 0.256153 Eh
Thermal correction to Enthalpy 0.257097 Eh
Thermal correction to Gibbs Free Energy 0.197829 Eh
Sum of electronic and zero-point Energies -615.297017 Eh
Sum of electronic and thermal Energies -615.282100 Eh
Sum of electronic and thermal Enthalpies -615.281156 Eh
Sum of electronic and thermal Free Energies -615.340424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3772 1.4127 -3.4089 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0937 -78.0363 -82.2965 -10.3410 1.9306 2.3899

Report data Creative Commons License
This HTML file Creative Commons License