GENERAL INFO

Title: 000090603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62718
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: -539.178915939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2691 2.9243 -1.8568 3.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2714 -68.3848 -72.2799 4.8435 -4.0786 1.7228

JOB |

Energies

Energy Value Units
SCF Done: -539.178906298 Eh
Zero-point correction 0.217186 Eh
Thermal correction to Energy 0.229713 Eh
Thermal correction to Enthalpy 0.230657 Eh
Thermal correction to Gibbs Free Energy 0.178790 Eh
Sum of electronic and zero-point Energies -538.961721 Eh
Sum of electronic and thermal Energies -538.949193 Eh
Sum of electronic and thermal Enthalpies -538.948249 Eh
Sum of electronic and thermal Free Energies -539.000116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2535 -2.9632 1.8052 3.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7650 -68.4544 -72.1895 -4.4119 3.6991 1.7769

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