GENERAL INFO

Title: 000183541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113282
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: -539.188043782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5904 2.4191 -0.7854 2.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1368 -65.8830 -75.1469 3.0023 -0.7637 5.8048

JOB |

Energies

Energy Value Units
SCF Done: -539.188024467 Eh
Zero-point correction 0.215663 Eh
Thermal correction to Energy 0.228952 Eh
Thermal correction to Enthalpy 0.229896 Eh
Thermal correction to Gibbs Free Energy 0.176343 Eh
Sum of electronic and zero-point Energies -538.972362 Eh
Sum of electronic and thermal Energies -538.959073 Eh
Sum of electronic and thermal Enthalpies -538.958129 Eh
Sum of electronic and thermal Free Energies -539.011681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7367 2.2807 -1.0372 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6526 -63.8994 -75.5319 3.2912 -2.1957 3.1808

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