GENERAL INFO

Title: 000070828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.200443364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9222 -0.8407 -2.4079 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4806 -101.2502 -98.4503 1.2137 -10.4983 0.1237

JOB |

Energies

Energy Value Units
SCF Done: -696.200436467 Eh
Zero-point correction 0.326893 Eh
Thermal correction to Energy 0.344789 Eh
Thermal correction to Enthalpy 0.345734 Eh
Thermal correction to Gibbs Free Energy 0.282779 Eh
Sum of electronic and zero-point Energies -695.873544 Eh
Sum of electronic and thermal Energies -695.855647 Eh
Sum of electronic and thermal Enthalpies -695.854703 Eh
Sum of electronic and thermal Free Energies -695.917658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7835 1.2349 -2.2835 2.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6003 -101.0462 -97.2278 -0.7443 11.3268 -0.8208

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