GENERAL INFO

Title: 000062877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.393760739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5667 3.5226 1.2207 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9075 -100.6980 -95.5501 -23.7906 -7.4361 -1.4656

JOB |

Energies

Energy Value Units
SCF Done: -697.393732934 Eh
Zero-point correction 0.350695 Eh
Thermal correction to Energy 0.369684 Eh
Thermal correction to Enthalpy 0.370628 Eh
Thermal correction to Gibbs Free Energy 0.299411 Eh
Sum of electronic and zero-point Energies -697.043038 Eh
Sum of electronic and thermal Energies -697.024049 Eh
Sum of electronic and thermal Enthalpies -697.023105 Eh
Sum of electronic and thermal Free Energies -697.094322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5717 3.6208 0.8609 5.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9288 -100.9238 -95.3388 -25.1724 -5.2539 -0.9861

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