GENERAL INFO

Title: 000179138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110285
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: -539.183451629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1219 -0.7677 0.9314 2.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5861 -69.3612 -75.7711 0.7907 3.6604 0.8971

JOB |

Energies

Energy Value Units
SCF Done: -539.183396532 Eh
Zero-point correction 0.216915 Eh
Thermal correction to Energy 0.229035 Eh
Thermal correction to Enthalpy 0.229979 Eh
Thermal correction to Gibbs Free Energy 0.179191 Eh
Sum of electronic and zero-point Energies -538.966481 Eh
Sum of electronic and thermal Energies -538.954362 Eh
Sum of electronic and thermal Enthalpies -538.953418 Eh
Sum of electronic and thermal Free Energies -539.004206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1266 0.3862 1.1349 2.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5552 -69.6213 -75.5774 1.9507 -3.2111 1.3919

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