GENERAL INFO

Title: 000172806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -504.453539025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5201 0.1476 -1.1522 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6230 -70.6038 -73.7876 -0.1281 6.3201 -1.8198

JOB |

Energies

Energy Value Units
SCF Done: -504.453547826 Eh
Zero-point correction 0.262599 Eh
Thermal correction to Energy 0.276129 Eh
Thermal correction to Enthalpy 0.277073 Eh
Thermal correction to Gibbs Free Energy 0.221155 Eh
Sum of electronic and zero-point Energies -504.190949 Eh
Sum of electronic and thermal Energies -504.177419 Eh
Sum of electronic and thermal Enthalpies -504.176475 Eh
Sum of electronic and thermal Free Energies -504.232392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4319 -0.0164 -1.2686 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7139 -70.9090 -74.4101 0.3279 -6.5513 2.1980

Report data Creative Commons License
This HTML file Creative Commons License