GENERAL INFO

Title: 000234708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137991
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: -696.202526312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8817 -1.9310 -0.2069 3.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7563 -104.3149 -96.3409 6.6089 1.3629 1.3754

JOB |

Energies

Energy Value Units
SCF Done: -696.202472898 Eh
Zero-point correction 0.331826 Eh
Thermal correction to Energy 0.348134 Eh
Thermal correction to Enthalpy 0.349078 Eh
Thermal correction to Gibbs Free Energy 0.287502 Eh
Sum of electronic and zero-point Energies -695.870646 Eh
Sum of electronic and thermal Energies -695.854339 Eh
Sum of electronic and thermal Enthalpies -695.853395 Eh
Sum of electronic and thermal Free Energies -695.914971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8502 1.9503 -0.3868 3.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7311 -104.7152 -96.2461 6.0192 -2.6067 -0.2243

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