GENERAL INFO

Title: 000143665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.786688461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9631 -0.1795 0.2741 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8874 -84.2748 -83.1967 -1.0067 1.2666 1.4623

JOB |

Energies

Energy Value Units
SCF Done: -581.786682801 Eh
Zero-point correction 0.301100 Eh
Thermal correction to Energy 0.314265 Eh
Thermal correction to Enthalpy 0.315209 Eh
Thermal correction to Gibbs Free Energy 0.262130 Eh
Sum of electronic and zero-point Energies -581.485583 Eh
Sum of electronic and thermal Energies -581.472418 Eh
Sum of electronic and thermal Enthalpies -581.471474 Eh
Sum of electronic and thermal Free Energies -581.524553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9636 0.1980 0.2588 4.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8592 -84.2359 -83.2311 -1.1959 -1.1037 -1.4821

Report data Creative Commons License
This HTML file Creative Commons License