GENERAL INFO

Title: 000169145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102920
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: -539.187286732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 0.1891 0.7402 1.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7622 -70.4661 -72.9609 10.7761 -5.1779 1.4729

JOB |

Energies

Energy Value Units
SCF Done: -539.187299882 Eh
Zero-point correction 0.217092 Eh
Thermal correction to Energy 0.229626 Eh
Thermal correction to Enthalpy 0.230570 Eh
Thermal correction to Gibbs Free Energy 0.178059 Eh
Sum of electronic and zero-point Energies -538.970207 Eh
Sum of electronic and thermal Energies -538.957674 Eh
Sum of electronic and thermal Enthalpies -538.956730 Eh
Sum of electronic and thermal Free Energies -539.009241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9521 -0.0939 -0.7445 1.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1323 -70.4856 -72.8146 -11.4472 3.7458 1.7471

Report data Creative Commons License
This HTML file Creative Commons License