GENERAL INFO

Title: 000282264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O
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: -543.759848033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0502 -1.6702 -2.1951 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1977 -82.3633 -83.1805 -0.9224 -0.3046 -3.9595

JOB |

Energies

Energy Value Units
SCF Done: -543.759804409 Eh
Zero-point correction 0.296401 Eh
Thermal correction to Energy 0.308643 Eh
Thermal correction to Enthalpy 0.309587 Eh
Thermal correction to Gibbs Free Energy 0.258907 Eh
Sum of electronic and zero-point Energies -543.463404 Eh
Sum of electronic and thermal Energies -543.451161 Eh
Sum of electronic and thermal Enthalpies -543.450217 Eh
Sum of electronic and thermal Free Energies -543.500897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0522 1.5579 2.2752 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2154 -82.0879 -83.5136 0.9587 0.3682 -3.9592

Report data Creative Commons License
This HTML file Creative Commons License