GENERAL INFO

Title: 000011027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.225955580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5536 -2.1457 0.6671 3.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2976 -70.5256 -67.2082 6.5776 -1.7133 0.8473

JOB |

Energies

Energy Value Units
SCF Done: -465.225887340 Eh
Zero-point correction 0.234242 Eh
Thermal correction to Energy 0.246168 Eh
Thermal correction to Enthalpy 0.247112 Eh
Thermal correction to Gibbs Free Energy 0.196828 Eh
Sum of electronic and zero-point Energies -464.991646 Eh
Sum of electronic and thermal Energies -464.979719 Eh
Sum of electronic and thermal Enthalpies -464.978775 Eh
Sum of electronic and thermal Free Energies -465.029059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5234 2.0023 1.0926 3.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2999 -69.7848 -68.2675 -6.0079 -3.5843 -1.9054

Report data Creative Commons License
This HTML file Creative Commons License