GENERAL INFO

Title: 000276377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.155207765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9316 -0.3371 2.5572 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2216 -112.0785 -96.0596 -1.5718 4.6077 -2.0967

JOB |

Energies

Energy Value Units
SCF Done: -696.155214687 Eh
Zero-point correction 0.334055 Eh
Thermal correction to Energy 0.348904 Eh
Thermal correction to Enthalpy 0.349849 Eh
Thermal correction to Gibbs Free Energy 0.293543 Eh
Sum of electronic and zero-point Energies -695.821160 Eh
Sum of electronic and thermal Energies -695.806310 Eh
Sum of electronic and thermal Enthalpies -695.805366 Eh
Sum of electronic and thermal Free Energies -695.861672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9166 -0.3192 2.5650 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2500 -112.0948 -96.1826 -1.6030 4.7110 -2.0026

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