GENERAL INFO

Title: 000251196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.806793660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4168 1.2001 1.1728 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5413 -80.3063 -83.1149 1.6284 3.5534 3.3557

JOB |

Energies

Energy Value Units
SCF Done: -580.806710077 Eh
Zero-point correction 0.290126 Eh
Thermal correction to Energy 0.305099 Eh
Thermal correction to Enthalpy 0.306043 Eh
Thermal correction to Gibbs Free Energy 0.246776 Eh
Sum of electronic and zero-point Energies -580.516584 Eh
Sum of electronic and thermal Energies -580.501611 Eh
Sum of electronic and thermal Enthalpies -580.500667 Eh
Sum of electronic and thermal Free Energies -580.559934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4320 -1.2804 1.0648 2.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4160 -79.7169 -83.7032 1.8587 -3.4378 -3.0408

Report data Creative Commons License
This HTML file Creative Commons License