GENERAL INFO

Title: 000140757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72443
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: -539.183821613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6518 2.8490 0.8867 3.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1463 -67.6730 -74.3775 -3.2926 0.1048 2.9334

JOB |

Energies

Energy Value Units
SCF Done: -539.183829066 Eh
Zero-point correction 0.216581 Eh
Thermal correction to Energy 0.229203 Eh
Thermal correction to Enthalpy 0.230147 Eh
Thermal correction to Gibbs Free Energy 0.177748 Eh
Sum of electronic and zero-point Energies -538.967248 Eh
Sum of electronic and thermal Energies -538.954626 Eh
Sum of electronic and thermal Enthalpies -538.953682 Eh
Sum of electronic and thermal Free Energies -539.006081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5849 -2.9599 -0.4731 3.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0139 -67.4619 -75.0811 3.1357 0.6527 1.9737

Report data Creative Commons License
This HTML file Creative Commons License