GENERAL INFO

Title: 000260946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158754
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: -580.866524527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2070 -0.5232 1.1416 1.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2772 -77.6295 -83.2349 0.4485 -4.4437 3.7008

JOB |

Energies

Energy Value Units
SCF Done: -580.866550131 Eh
Zero-point correction 0.291922 Eh
Thermal correction to Energy 0.306069 Eh
Thermal correction to Enthalpy 0.307013 Eh
Thermal correction to Gibbs Free Energy 0.251900 Eh
Sum of electronic and zero-point Energies -580.574628 Eh
Sum of electronic and thermal Energies -580.560481 Eh
Sum of electronic and thermal Enthalpies -580.559537 Eh
Sum of electronic and thermal Free Energies -580.614650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1825 -0.5580 1.1505 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2185 -77.6159 -83.3491 0.6390 -4.3125 3.8411

Report data Creative Commons License
This HTML file Creative Commons License