GENERAL INFO

Title: 000161683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101570
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: -659.111544780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1781 2.7631 1.7637 4.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7239 -102.8306 -99.0014 -7.0390 -2.0355 -3.6779

JOB |

Energies

Energy Value Units
SCF Done: -659.111562142 Eh
Zero-point correction 0.332998 Eh
Thermal correction to Energy 0.348386 Eh
Thermal correction to Enthalpy 0.349330 Eh
Thermal correction to Gibbs Free Energy 0.292762 Eh
Sum of electronic and zero-point Energies -658.778565 Eh
Sum of electronic and thermal Energies -658.763176 Eh
Sum of electronic and thermal Enthalpies -658.762232 Eh
Sum of electronic and thermal Free Energies -658.818800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2762 2.6285 1.7900 4.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3227 -102.5153 -99.0333 -7.5209 -2.1394 -3.7624

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