GENERAL INFO

Title: 000061405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.139341961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3710 -1.4901 0.0291 1.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6025 -98.8759 -89.7985 2.3458 -1.1970 2.1713

JOB |

Energies

Energy Value Units
SCF Done: -658.139265711 Eh
Zero-point correction 0.324185 Eh
Thermal correction to Energy 0.341029 Eh
Thermal correction to Enthalpy 0.341973 Eh
Thermal correction to Gibbs Free Energy 0.275949 Eh
Sum of electronic and zero-point Energies -657.815081 Eh
Sum of electronic and thermal Energies -657.798237 Eh
Sum of electronic and thermal Enthalpies -657.797293 Eh
Sum of electronic and thermal Free Energies -657.863316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3837 -1.4828 -0.1184 1.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5272 -99.2334 -89.4738 2.3756 -0.9540 1.1783

Report data Creative Commons License
This HTML file Creative Commons License