GENERAL INFO

Title: 000086580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.004711409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9446 -1.4058 0.1406 1.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5914 -99.5039 -93.2685 -8.2367 -0.6777 -0.5671

JOB |

Energies

Energy Value Units
SCF Done: -695.004542605 Eh
Zero-point correction 0.309787 Eh
Thermal correction to Energy 0.324960 Eh
Thermal correction to Enthalpy 0.325905 Eh
Thermal correction to Gibbs Free Energy 0.264836 Eh
Sum of electronic and zero-point Energies -694.694756 Eh
Sum of electronic and thermal Energies -694.679582 Eh
Sum of electronic and thermal Enthalpies -694.678638 Eh
Sum of electronic and thermal Free Energies -694.739707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9059 -1.4352 0.0768 1.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9289 -99.6206 -93.5986 7.7241 -1.8782 1.5816

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