GENERAL INFO

Title: 000079509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51294
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: -428.388922826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4102 -1.2751 -1.1220 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6664 -64.9479 -63.6275 6.4403 4.7893 -0.4503

JOB |

Energies

Energy Value Units
SCF Done: -428.388954945 Eh
Zero-point correction 0.254276 Eh
Thermal correction to Energy 0.265567 Eh
Thermal correction to Enthalpy 0.266511 Eh
Thermal correction to Gibbs Free Energy 0.217270 Eh
Sum of electronic and zero-point Energies -428.134679 Eh
Sum of electronic and thermal Energies -428.123388 Eh
Sum of electronic and thermal Enthalpies -428.122444 Eh
Sum of electronic and thermal Free Energies -428.171685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 1.2880 1.1425 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2581 -65.1350 -63.7658 -6.4350 -4.8434 -0.6163

Report data Creative Commons License
This HTML file Creative Commons License