GENERAL INFO

Title: 000154197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97847
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: -696.163017730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3984 -5.3174 1.6192 5.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4432 -105.5247 -93.6882 -11.8751 5.8239 2.0784

JOB |

Energies

Energy Value Units
SCF Done: -696.163034930 Eh
Zero-point correction 0.326000 Eh
Thermal correction to Energy 0.344517 Eh
Thermal correction to Enthalpy 0.345461 Eh
Thermal correction to Gibbs Free Energy 0.278548 Eh
Sum of electronic and zero-point Energies -695.837035 Eh
Sum of electronic and thermal Energies -695.818518 Eh
Sum of electronic and thermal Enthalpies -695.817574 Eh
Sum of electronic and thermal Free Energies -695.884486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3766 5.5571 -0.1716 5.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3006 -105.9817 -93.5608 13.4598 -2.5145 -1.1400

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