GENERAL INFO

Title: 000107736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -659.091697038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.4214 0.0007 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3835 -96.1786 -101.8950 -0.0004 0.0141 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -659.091697028 Eh
Zero-point correction 0.327988 Eh
Thermal correction to Energy 0.345585 Eh
Thermal correction to Enthalpy 0.346529 Eh
Thermal correction to Gibbs Free Energy 0.284632 Eh
Sum of electronic and zero-point Energies -658.763709 Eh
Sum of electronic and thermal Energies -658.746112 Eh
Sum of electronic and thermal Enthalpies -658.745168 Eh
Sum of electronic and thermal Free Energies -658.807065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.4214 0.0006 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3834 -95.6621 -101.8951 -0.0002 -0.0007 -0.0021

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