GENERAL INFO

Title: 000020932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14688
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: -539.176941365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4387 1.7133 -1.5675 2.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1768 -67.8803 -73.6579 4.2822 -10.9934 3.8037

JOB |

Energies

Energy Value Units
SCF Done: -539.176904742 Eh
Zero-point correction 0.217237 Eh
Thermal correction to Energy 0.229922 Eh
Thermal correction to Enthalpy 0.230866 Eh
Thermal correction to Gibbs Free Energy 0.176207 Eh
Sum of electronic and zero-point Energies -538.959668 Eh
Sum of electronic and thermal Energies -538.946983 Eh
Sum of electronic and thermal Enthalpies -538.946039 Eh
Sum of electronic and thermal Free Energies -539.000698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 1.8364 1.4095 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2381 -68.5157 -72.9610 -4.7633 -10.3425 -4.1587

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