GENERAL INFO

Title: 000169951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.891926379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6325 -3.9242 2.4916 5.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4191 -99.4229 -90.9891 -6.7286 1.1087 7.7783

JOB |

Energies

Energy Value Units
SCF Done: -656.891898727 Eh
Zero-point correction 0.299194 Eh
Thermal correction to Energy 0.315777 Eh
Thermal correction to Enthalpy 0.316721 Eh
Thermal correction to Gibbs Free Energy 0.252612 Eh
Sum of electronic and zero-point Energies -656.592705 Eh
Sum of electronic and thermal Energies -656.576122 Eh
Sum of electronic and thermal Enthalpies -656.575177 Eh
Sum of electronic and thermal Free Energies -656.639287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6540 -4.0335 2.2859 5.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2164 -100.2725 -90.1254 -6.7091 0.5391 7.3391

Report data Creative Commons License
This HTML file Creative Commons License