GENERAL INFO

Title: 000094585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61656
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: -539.194691049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5385 -2.6474 -0.7978 3.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8486 -72.2948 -75.3548 4.5825 4.0440 0.7236

JOB |

Energies

Energy Value Units
SCF Done: -539.194646344 Eh
Zero-point correction 0.217110 Eh
Thermal correction to Energy 0.229798 Eh
Thermal correction to Enthalpy 0.230742 Eh
Thermal correction to Gibbs Free Energy 0.175767 Eh
Sum of electronic and zero-point Energies -538.977537 Eh
Sum of electronic and thermal Energies -538.964848 Eh
Sum of electronic and thermal Enthalpies -538.963904 Eh
Sum of electronic and thermal Free Energies -539.018880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5596 -2.6859 0.6060 3.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8457 -72.3313 -75.4087 -4.6989 3.8151 -0.4166

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