GENERAL INFO

Title: 000206757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.468466084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 1.2040 -0.1374 1.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3702 -108.6773 -99.6057 -5.4252 -1.1485 0.5949

JOB |

Energies

Energy Value Units
SCF Done: -735.468511600 Eh
Zero-point correction 0.360511 Eh
Thermal correction to Energy 0.377884 Eh
Thermal correction to Enthalpy 0.378828 Eh
Thermal correction to Gibbs Free Energy 0.314542 Eh
Sum of electronic and zero-point Energies -735.108001 Eh
Sum of electronic and thermal Energies -735.090627 Eh
Sum of electronic and thermal Enthalpies -735.089683 Eh
Sum of electronic and thermal Free Energies -735.153969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9252 1.1721 0.3508 1.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2845 -108.3188 -100.1064 5.5469 -0.1804 -2.1488

Report data Creative Commons License
This HTML file Creative Commons License