GENERAL INFO

Title: 000287194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185024
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: -659.078946934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4042 1.2018 -2.5888 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2283 -98.3795 -99.7092 4.9152 -8.2978 3.7285

JOB |

Energies

Energy Value Units
SCF Done: -659.078861135 Eh
Zero-point correction 0.331900 Eh
Thermal correction to Energy 0.347707 Eh
Thermal correction to Enthalpy 0.348651 Eh
Thermal correction to Gibbs Free Energy 0.289575 Eh
Sum of electronic and zero-point Energies -658.746961 Eh
Sum of electronic and thermal Energies -658.731154 Eh
Sum of electronic and thermal Enthalpies -658.730210 Eh
Sum of electronic and thermal Free Energies -658.789286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3698 1.3459 2.5221 2.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0712 -98.5011 -99.9262 -5.3794 -8.0981 -3.7105

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