GENERAL INFO

Title: 000251345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O
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: -698.368215163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5394 -1.5132 -0.7323 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0867 -108.5658 -99.7937 0.1727 -1.5514 -1.1401

JOB |

Energies

Energy Value Units
SCF Done: -698.368289918 Eh
Zero-point correction 0.361506 Eh
Thermal correction to Energy 0.378809 Eh
Thermal correction to Enthalpy 0.379753 Eh
Thermal correction to Gibbs Free Energy 0.314687 Eh
Sum of electronic and zero-point Energies -698.006784 Eh
Sum of electronic and thermal Energies -697.989481 Eh
Sum of electronic and thermal Enthalpies -697.988537 Eh
Sum of electronic and thermal Free Energies -698.053603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6443 0.8035 1.4343 1.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9904 -104.4892 -103.1243 -0.7488 1.3371 -4.1242

Report data Creative Commons License
This HTML file Creative Commons License