GENERAL INFO

Title: 000020845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14754
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: -502.341933063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0547 0.5679 0.1278 1.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8585 -72.6134 -66.1643 -1.2718 -0.5330 0.3464

JOB |

Energies

Energy Value Units
SCF Done: -502.341734706 Eh
Zero-point correction 0.236749 Eh
Thermal correction to Energy 0.247563 Eh
Thermal correction to Enthalpy 0.248507 Eh
Thermal correction to Gibbs Free Energy 0.200237 Eh
Sum of electronic and zero-point Energies -502.104985 Eh
Sum of electronic and thermal Energies -502.094172 Eh
Sum of electronic and thermal Enthalpies -502.093228 Eh
Sum of electronic and thermal Free Energies -502.141498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0611 -0.5290 -0.2127 1.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8679 -72.6274 -66.1965 0.9719 0.7346 -0.6062

Report data Creative Commons License
This HTML file Creative Commons License