GENERAL INFO

Title: 000228926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.007165834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6729 -0.7478 -1.1681 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7492 -100.1406 -92.5764 5.0719 2.3615 -2.8247

JOB |

Energies

Energy Value Units
SCF Done: -695.007157189 Eh
Zero-point correction 0.308848 Eh
Thermal correction to Energy 0.324800 Eh
Thermal correction to Enthalpy 0.325745 Eh
Thermal correction to Gibbs Free Energy 0.263722 Eh
Sum of electronic and zero-point Energies -694.698309 Eh
Sum of electronic and thermal Energies -694.682357 Eh
Sum of electronic and thermal Enthalpies -694.681413 Eh
Sum of electronic and thermal Free Energies -694.743435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6760 -0.7765 1.1419 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8485 -100.2667 -92.4859 -4.9632 1.9414 2.6682

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