GENERAL INFO

Title: 000079406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51374
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: -539.181686080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0267 -2.7002 -0.8542 3.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2485 -65.4926 -74.3187 -1.4036 3.7187 -1.0911

JOB |

Energies

Energy Value Units
SCF Done: -539.181711982 Eh
Zero-point correction 0.217653 Eh
Thermal correction to Energy 0.230316 Eh
Thermal correction to Enthalpy 0.231260 Eh
Thermal correction to Gibbs Free Energy 0.177271 Eh
Sum of electronic and zero-point Energies -538.964059 Eh
Sum of electronic and thermal Energies -538.951396 Eh
Sum of electronic and thermal Enthalpies -538.950452 Eh
Sum of electronic and thermal Free Energies -539.004441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0982 -2.7786 0.0675 3.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7421 -67.4260 -72.7566 -0.6023 4.0400 -3.3746

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