GENERAL INFO

Title: 000089267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 1
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: -622.223650687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7600 -1.1899 -1.0784 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1564 -91.3898 -92.5100 -10.1827 -5.1668 -1.2880

JOB |

Energies

Energy Value Units
SCF Done: -622.223635159 Eh
Zero-point correction 0.342027 Eh
Thermal correction to Energy 0.361836 Eh
Thermal correction to Enthalpy 0.362780 Eh
Thermal correction to Gibbs Free Energy 0.289629 Eh
Sum of electronic and zero-point Energies -621.881608 Eh
Sum of electronic and thermal Energies -621.861799 Eh
Sum of electronic and thermal Enthalpies -621.860855 Eh
Sum of electronic and thermal Free Energies -621.934006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6479 -1.2314 -1.3743 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6830 -92.0883 -93.3561 -10.6599 -7.2604 -1.8737

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