GENERAL INFO

Title: 000147243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -656.716643830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8711 -0.3209 0.1326 0.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3666 -93.7843 -99.0729 -2.1006 0.6360 0.0585

JOB |

Energies

Energy Value Units
SCF Done: -656.716641658 Eh
Zero-point correction 0.290159 Eh
Thermal correction to Energy 0.303878 Eh
Thermal correction to Enthalpy 0.304823 Eh
Thermal correction to Gibbs Free Energy 0.250315 Eh
Sum of electronic and zero-point Energies -656.426482 Eh
Sum of electronic and thermal Energies -656.412763 Eh
Sum of electronic and thermal Enthalpies -656.411819 Eh
Sum of electronic and thermal Free Energies -656.466327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8696 0.3249 0.1327 0.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3492 -93.7210 -99.0807 -2.2582 -0.5633 0.0014

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