GENERAL INFO

Title: 000112531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.370898404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2654 0.6358 -0.7987 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4371 -64.4713 -62.8489 -3.0554 1.5764 -0.3138

JOB |

Energies

Energy Value Units
SCF Done: -428.370933531 Eh
Zero-point correction 0.248902 Eh
Thermal correction to Energy 0.262410 Eh
Thermal correction to Enthalpy 0.263355 Eh
Thermal correction to Gibbs Free Energy 0.208548 Eh
Sum of electronic and zero-point Energies -428.122032 Eh
Sum of electronic and thermal Energies -428.108523 Eh
Sum of electronic and thermal Enthalpies -428.107579 Eh
Sum of electronic and thermal Free Energies -428.162386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2724 0.6789 0.7416 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3241 -64.3958 -62.9305 3.1205 1.3758 0.4214

Report data Creative Commons License
This HTML file Creative Commons License