GENERAL INFO

Title: 000075550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49012
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: -696.201876686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6937 -0.5118 -0.0604 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2508 -97.8687 -101.7354 2.8495 0.4692 0.8420

JOB |

Energies

Energy Value Units
SCF Done: -696.201784318 Eh
Zero-point correction 0.326058 Eh
Thermal correction to Energy 0.344492 Eh
Thermal correction to Enthalpy 0.345437 Eh
Thermal correction to Gibbs Free Energy 0.282184 Eh
Sum of electronic and zero-point Energies -695.875726 Eh
Sum of electronic and thermal Energies -695.857292 Eh
Sum of electronic and thermal Enthalpies -695.856348 Eh
Sum of electronic and thermal Free Energies -695.919600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6913 -0.5265 -0.0731 3.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2474 -97.8070 -101.8812 3.1115 -0.2220 0.2595

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