GENERAL INFO

Title: 000160491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102084
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: -659.085625130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3558 -1.1722 -0.0158 5.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6646 -94.1127 -94.8915 -6.4868 -0.4785 -2.1248

JOB |

Energies

Energy Value Units
SCF Done: -659.085526579 Eh
Zero-point correction 0.330759 Eh
Thermal correction to Energy 0.346615 Eh
Thermal correction to Enthalpy 0.347560 Eh
Thermal correction to Gibbs Free Energy 0.289142 Eh
Sum of electronic and zero-point Energies -658.754767 Eh
Sum of electronic and thermal Energies -658.738911 Eh
Sum of electronic and thermal Enthalpies -658.737967 Eh
Sum of electronic and thermal Free Energies -658.796385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1638 1.8227 -0.2570 5.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1826 -95.9406 -95.1038 -9.1027 1.2884 2.5450

Report data Creative Commons License
This HTML file Creative Commons License