GENERAL INFO

Title: 000104314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83161
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: -659.121015589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9882 -0.6806 0.0202 1.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4731 -86.2336 -102.0685 -1.3293 0.1516 0.0497

JOB |

Energies

Energy Value Units
SCF Done: -659.121017699 Eh
Zero-point correction 0.331555 Eh
Thermal correction to Energy 0.348282 Eh
Thermal correction to Enthalpy 0.349227 Eh
Thermal correction to Gibbs Free Energy 0.286289 Eh
Sum of electronic and zero-point Energies -658.789462 Eh
Sum of electronic and thermal Energies -658.772735 Eh
Sum of electronic and thermal Enthalpies -658.771791 Eh
Sum of electronic and thermal Free Energies -658.834729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 0.6796 0.0193 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5037 -86.1187 -102.0659 -1.4180 -0.1614 -0.1553

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