GENERAL INFO

Title: 000022511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19070
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: -428.395259189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 -1.1824 2.6567 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1055 -64.1567 -67.0416 -1.5387 5.1674 3.1878

JOB |

Energies

Energy Value Units
SCF Done: -428.395256684 Eh
Zero-point correction 0.249553 Eh
Thermal correction to Energy 0.263071 Eh
Thermal correction to Enthalpy 0.264015 Eh
Thermal correction to Gibbs Free Energy 0.208260 Eh
Sum of electronic and zero-point Energies -428.145704 Eh
Sum of electronic and thermal Energies -428.132186 Eh
Sum of electronic and thermal Enthalpies -428.131242 Eh
Sum of electronic and thermal Free Energies -428.186996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6437 1.0424 -2.7125 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0153 -63.8952 -67.4133 1.2913 -5.3380 3.1154

Report data Creative Commons License
This HTML file Creative Commons License