GENERAL INFO

Title: 000174103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -738.995681876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2844 0.8556 0.7476 1.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3494 -105.8085 -108.4368 -0.5654 -5.3366 1.1986

JOB |

Energies

Energy Value Units
SCF Done: -738.995677470 Eh
Zero-point correction 0.426925 Eh
Thermal correction to Energy 0.446686 Eh
Thermal correction to Enthalpy 0.447630 Eh
Thermal correction to Gibbs Free Energy 0.377921 Eh
Sum of electronic and zero-point Energies -738.568753 Eh
Sum of electronic and thermal Energies -738.548991 Eh
Sum of electronic and thermal Enthalpies -738.548047 Eh
Sum of electronic and thermal Free Energies -738.617757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 -0.8118 -0.7931 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3713 -105.9992 -108.3629 0.1681 5.3292 1.2350

Report data Creative Commons License
This HTML file Creative Commons License