GENERAL INFO

Title: 000016832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.559120101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6582 1.4084 0.7075 1.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3342 -73.5897 -68.8303 0.5953 -0.2408 -2.9402

JOB |

Energies

Energy Value Units
SCF Done: -503.559103902 Eh
Zero-point correction 0.254333 Eh
Thermal correction to Energy 0.268787 Eh
Thermal correction to Enthalpy 0.269731 Eh
Thermal correction to Gibbs Free Energy 0.211121 Eh
Sum of electronic and zero-point Energies -503.304771 Eh
Sum of electronic and thermal Energies -503.290317 Eh
Sum of electronic and thermal Enthalpies -503.289373 Eh
Sum of electronic and thermal Free Energies -503.347983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 1.3869 0.7562 1.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3176 -73.3321 -69.0618 0.7736 -0.2528 -3.1245

Report data Creative Commons License
This HTML file Creative Commons License