GENERAL INFO

Title: 000183691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.376874836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0704 2.7614 -0.2440 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2609 -115.2421 -107.0411 -2.6143 -0.9236 -0.5236

JOB |

Energies

Energy Value Units
SCF Done: -735.376645810 Eh
Zero-point correction 0.354840 Eh
Thermal correction to Energy 0.373887 Eh
Thermal correction to Enthalpy 0.374831 Eh
Thermal correction to Gibbs Free Energy 0.308675 Eh
Sum of electronic and zero-point Energies -735.021806 Eh
Sum of electronic and thermal Energies -735.002759 Eh
Sum of electronic and thermal Enthalpies -735.001815 Eh
Sum of electronic and thermal Free Energies -735.067971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9623 2.7076 -0.7581 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4634 -114.9368 -107.1523 -3.3667 -0.2141 0.9375

Report data Creative Commons License
This HTML file Creative Commons License