GENERAL INFO

Title: 000104369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83118
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: -539.209869028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4442 0.5403 0.1541 1.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4052 -66.7954 -75.3999 5.8287 2.0443 2.7755

JOB |

Energies

Energy Value Units
SCF Done: -539.209880868 Eh
Zero-point correction 0.216398 Eh
Thermal correction to Energy 0.229357 Eh
Thermal correction to Enthalpy 0.230301 Eh
Thermal correction to Gibbs Free Energy 0.177618 Eh
Sum of electronic and zero-point Energies -538.993483 Eh
Sum of electronic and thermal Energies -538.980524 Eh
Sum of electronic and thermal Enthalpies -538.979580 Eh
Sum of electronic and thermal Free Energies -539.032263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4482 -0.5391 -0.1159 1.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3509 -66.5847 -75.7540 -5.8661 -1.7228 2.1039

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