GENERAL INFO

Title: 000067150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41457
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: -539.186278262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6677 -68.5441 -75.3935 -10.2782 0.0029 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -539.186278313 Eh
Zero-point correction 0.217082 Eh
Thermal correction to Energy 0.229700 Eh
Thermal correction to Enthalpy 0.230645 Eh
Thermal correction to Gibbs Free Energy 0.177701 Eh
Sum of electronic and zero-point Energies -538.969196 Eh
Sum of electronic and thermal Energies -538.956578 Eh
Sum of electronic and thermal Enthalpies -538.955634 Eh
Sum of electronic and thermal Free Energies -539.008578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6584 -68.5533 -75.3925 -10.2729 0.0029 -0.0017

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