GENERAL INFO

Title: 000112791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.857384718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8593 -1.9780 1.0944 2.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7486 -83.5284 -83.0507 4.3432 -2.4265 5.9081

JOB |

Energies

Energy Value Units
SCF Done: -580.857207630 Eh
Zero-point correction 0.290415 Eh
Thermal correction to Energy 0.305157 Eh
Thermal correction to Enthalpy 0.306101 Eh
Thermal correction to Gibbs Free Energy 0.248585 Eh
Sum of electronic and zero-point Energies -580.566793 Eh
Sum of electronic and thermal Energies -580.552051 Eh
Sum of electronic and thermal Enthalpies -580.551107 Eh
Sum of electronic and thermal Free Energies -580.608623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 -2.1733 -1.0571 2.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7454 -87.0054 -82.7822 -2.0160 0.3933 -6.3676

Report data Creative Commons License
This HTML file Creative Commons License