GENERAL INFO

Title: 000061738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44729
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: -539.182221520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 -2.7049 -0.0040 3.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6300 -76.4751 -73.3616 -2.9123 -0.0572 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -539.182223917 Eh
Zero-point correction 0.216280 Eh
Thermal correction to Energy 0.229176 Eh
Thermal correction to Enthalpy 0.230120 Eh
Thermal correction to Gibbs Free Energy 0.174657 Eh
Sum of electronic and zero-point Energies -538.965944 Eh
Sum of electronic and thermal Energies -538.953048 Eh
Sum of electronic and thermal Enthalpies -538.952104 Eh
Sum of electronic and thermal Free Energies -539.007567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8585 -2.7117 -0.0027 3.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8337 -76.5811 -73.3618 -3.5343 -0.0185 0.0120

Report data Creative Commons License
This HTML file Creative Commons License