GENERAL INFO

Title: 000081231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.372030601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7914 -0.7339 0.0341 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0209 -89.8174 -92.5594 -7.2498 0.2207 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -659.372030240 Eh
Zero-point correction 0.345480 Eh
Thermal correction to Energy 0.362211 Eh
Thermal correction to Enthalpy 0.363155 Eh
Thermal correction to Gibbs Free Energy 0.302017 Eh
Sum of electronic and zero-point Energies -659.026550 Eh
Sum of electronic and thermal Energies -659.009819 Eh
Sum of electronic and thermal Enthalpies -659.008875 Eh
Sum of electronic and thermal Free Energies -659.070013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7934 -0.7296 0.0202 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0045 -89.7748 -92.5611 -7.2008 0.0737 -0.0033

Report data Creative Commons License
This HTML file Creative Commons License