GENERAL INFO

Title: 000041039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -501.146719564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2440 0.5241 -0.3049 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2332 -82.0582 -63.5134 -6.4078 -0.4298 0.7144

JOB |

Energies

Energy Value Units
SCF Done: -501.146724980 Eh
Zero-point correction 0.210051 Eh
Thermal correction to Energy 0.222254 Eh
Thermal correction to Enthalpy 0.223198 Eh
Thermal correction to Gibbs Free Energy 0.169551 Eh
Sum of electronic and zero-point Energies -500.936674 Eh
Sum of electronic and thermal Energies -500.924471 Eh
Sum of electronic and thermal Enthalpies -500.923527 Eh
Sum of electronic and thermal Free Energies -500.977174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2461 -0.5234 0.2900 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8002 -82.1515 -63.4864 6.2418 0.6274 0.2331

Report data Creative Commons License
This HTML file Creative Commons License