GENERAL INFO

Title: 000024153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17812
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: -696.197912833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9286 1.8217 0.7362 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0301 -101.1693 -98.8968 -6.6530 -2.0829 -1.5545

JOB |

Energies

Energy Value Units
SCF Done: -696.197950575 Eh
Zero-point correction 0.328932 Eh
Thermal correction to Energy 0.346021 Eh
Thermal correction to Enthalpy 0.346965 Eh
Thermal correction to Gibbs Free Energy 0.284471 Eh
Sum of electronic and zero-point Energies -695.869019 Eh
Sum of electronic and thermal Energies -695.851930 Eh
Sum of electronic and thermal Enthalpies -695.850986 Eh
Sum of electronic and thermal Free Energies -695.913479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9193 1.9695 0.0154 2.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0314 -102.0551 -98.1703 7.0211 0.1721 -0.0161

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