GENERAL INFO

Title: 000249787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.684038372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 1.2505 1.5290 2.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7124 -83.9297 -71.6702 -0.3616 -1.5373 -3.8992

JOB |

Energies

Energy Value Units
SCF Done: -505.684305043 Eh
Zero-point correction 0.285901 Eh
Thermal correction to Energy 0.299600 Eh
Thermal correction to Enthalpy 0.300544 Eh
Thermal correction to Gibbs Free Energy 0.245763 Eh
Sum of electronic and zero-point Energies -505.398404 Eh
Sum of electronic and thermal Energies -505.384705 Eh
Sum of electronic and thermal Enthalpies -505.383761 Eh
Sum of electronic and thermal Free Energies -505.438542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0464 -1.0344 1.6617 2.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7241 -83.1236 -72.6696 -0.6140 2.1120 4.8694

Report data Creative Commons License
This HTML file Creative Commons License