GENERAL INFO

Title: 000289729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.087702328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8934 0.6229 2.6691 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0992 -90.6004 -101.7424 1.0389 10.6743 0.7723

JOB |

Energies

Energy Value Units
SCF Done: -659.087694635 Eh
Zero-point correction 0.329864 Eh
Thermal correction to Energy 0.347147 Eh
Thermal correction to Enthalpy 0.348091 Eh
Thermal correction to Gibbs Free Energy 0.284934 Eh
Sum of electronic and zero-point Energies -658.757830 Eh
Sum of electronic and thermal Energies -658.740548 Eh
Sum of electronic and thermal Enthalpies -658.739604 Eh
Sum of electronic and thermal Free Energies -658.802760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8719 0.5444 2.7172 4.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1156 -90.5733 -102.2228 0.5872 11.0565 1.0332

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