GENERAL INFO

Title: 000274367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169941
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: -697.406244385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -1.1012 -1.4693 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2999 -101.5079 -99.0381 2.0842 8.5758 -3.2369

JOB |

Energies

Energy Value Units
SCF Done: -697.406135554 Eh
Zero-point correction 0.350335 Eh
Thermal correction to Energy 0.368903 Eh
Thermal correction to Enthalpy 0.369847 Eh
Thermal correction to Gibbs Free Energy 0.301839 Eh
Sum of electronic and zero-point Energies -697.055801 Eh
Sum of electronic and thermal Energies -697.037233 Eh
Sum of electronic and thermal Enthalpies -697.036288 Eh
Sum of electronic and thermal Free Energies -697.104297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 -0.4443 1.6388 2.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1241 -99.4211 -100.6452 -2.3377 9.4788 0.1288

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