GENERAL INFO

Title: 000182335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114967
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: -659.088729904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5018 -0.0024 -3.4234 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0281 -97.1521 -103.7711 0.0036 6.2907 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -659.088731701 Eh
Zero-point correction 0.330993 Eh
Thermal correction to Energy 0.347259 Eh
Thermal correction to Enthalpy 0.348203 Eh
Thermal correction to Gibbs Free Energy 0.288984 Eh
Sum of electronic and zero-point Energies -658.757738 Eh
Sum of electronic and thermal Energies -658.741473 Eh
Sum of electronic and thermal Enthalpies -658.740529 Eh
Sum of electronic and thermal Free Energies -658.799748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4779 -0.0002 -3.4268 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9344 -97.1520 -103.9864 -0.0003 -6.1776 -0.0002

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