GENERAL INFO

Title: 000036979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23455
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: -539.197373411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2015 -0.8562 -1.4216 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2851 -61.7900 -74.8482 0.1029 5.0566 0.2110

JOB |

Energies

Energy Value Units
SCF Done: -539.197358278 Eh
Zero-point correction 0.214584 Eh
Thermal correction to Energy 0.228343 Eh
Thermal correction to Enthalpy 0.229288 Eh
Thermal correction to Gibbs Free Energy 0.175153 Eh
Sum of electronic and zero-point Energies -538.982774 Eh
Sum of electronic and thermal Energies -538.969015 Eh
Sum of electronic and thermal Enthalpies -538.968071 Eh
Sum of electronic and thermal Free Energies -539.022206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 0.8726 1.4257 2.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3123 -61.8794 -75.0014 0.3192 -4.9262 0.4326

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