GENERAL INFO

Title: 000251166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155242
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: -697.313339230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6166 3.0851 0.1936 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9696 -100.2290 -95.8625 1.7205 -1.2188 3.9320

JOB |

Energies

Energy Value Units
SCF Done: -697.313327349 Eh
Zero-point correction 0.344778 Eh
Thermal correction to Energy 0.365085 Eh
Thermal correction to Enthalpy 0.366030 Eh
Thermal correction to Gibbs Free Energy 0.293782 Eh
Sum of electronic and zero-point Energies -696.968550 Eh
Sum of electronic and thermal Energies -696.948242 Eh
Sum of electronic and thermal Enthalpies -696.947298 Eh
Sum of electronic and thermal Free Energies -697.019546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7262 -3.0186 -0.2789 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1977 -100.4176 -95.6932 -1.8432 1.1707 3.6986

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