GENERAL INFO

Title: 000085755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.671368696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4199 -0.3364 0.9409 1.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5320 -74.4722 -76.2027 1.0642 -0.1864 -0.1453

JOB |

Energies

Energy Value Units
SCF Done: -505.671379051 Eh
Zero-point correction 0.284434 Eh
Thermal correction to Energy 0.298595 Eh
Thermal correction to Enthalpy 0.299540 Eh
Thermal correction to Gibbs Free Energy 0.244524 Eh
Sum of electronic and zero-point Energies -505.386945 Eh
Sum of electronic and thermal Energies -505.372784 Eh
Sum of electronic and thermal Enthalpies -505.371839 Eh
Sum of electronic and thermal Free Energies -505.426855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4249 0.3445 -0.9304 1.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7889 -74.4958 -76.2093 -1.0868 0.3380 -0.1337

Report data Creative Commons License
This HTML file Creative Commons License