GENERAL INFO

Title: 000179154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -539.176682493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 1.4635 0.4247 1.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7180 -73.4388 -68.2833 0.5373 2.2243 -5.3493

JOB |

Energies

Energy Value Units
SCF Done: -539.176741631 Eh
Zero-point correction 0.216521 Eh
Thermal correction to Energy 0.228664 Eh
Thermal correction to Enthalpy 0.229608 Eh
Thermal correction to Gibbs Free Energy 0.178844 Eh
Sum of electronic and zero-point Energies -538.960221 Eh
Sum of electronic and thermal Energies -538.948078 Eh
Sum of electronic and thermal Enthalpies -538.947134 Eh
Sum of electronic and thermal Free Energies -538.997897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0542 -1.1577 0.5875 1.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2545 -71.5527 -69.6464 0.9124 -3.7272 5.0830

Report data Creative Commons License
This HTML file Creative Commons License