GENERAL INFO

Title: 000234694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.378842845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2161 -1.4413 -0.4359 2.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0179 -98.8309 -100.7196 0.6803 -0.5201 1.9803

JOB |

Energies

Energy Value Units
SCF Done: -697.378836483 Eh
Zero-point correction 0.352085 Eh
Thermal correction to Energy 0.369273 Eh
Thermal correction to Enthalpy 0.370217 Eh
Thermal correction to Gibbs Free Energy 0.308400 Eh
Sum of electronic and zero-point Energies -697.026752 Eh
Sum of electronic and thermal Energies -697.009564 Eh
Sum of electronic and thermal Enthalpies -697.008619 Eh
Sum of electronic and thermal Free Energies -697.070437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2031 1.4297 -0.5307 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3800 -99.0938 -100.5038 0.8544 0.5691 -2.0565

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