GENERAL INFO

Title: 000099816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.368732918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 0.3790 1.3039 1.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9072 -64.6923 -73.1107 1.6528 -3.6405 -0.9773

JOB |

Energies

Energy Value Units
SCF Done: -502.368733584 Eh
Zero-point correction 0.236177 Eh
Thermal correction to Energy 0.247797 Eh
Thermal correction to Enthalpy 0.248742 Eh
Thermal correction to Gibbs Free Energy 0.197893 Eh
Sum of electronic and zero-point Energies -502.132557 Eh
Sum of electronic and thermal Energies -502.120936 Eh
Sum of electronic and thermal Enthalpies -502.119992 Eh
Sum of electronic and thermal Free Energies -502.170840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7143 0.3875 -1.3101 1.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8821 -64.6813 -73.1997 -1.6319 -3.5928 1.0245

Report data Creative Commons License
This HTML file Creative Commons License