GENERAL INFO

Title: 000278222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177123
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: -543.762974746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 3.0135 0.9538 3.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9042 -89.2422 -79.6309 -2.6442 -0.5599 -2.9649

JOB |

Energies

Energy Value Units
SCF Done: -543.762868370 Eh
Zero-point correction 0.294933 Eh
Thermal correction to Energy 0.307550 Eh
Thermal correction to Enthalpy 0.308494 Eh
Thermal correction to Gibbs Free Energy 0.257992 Eh
Sum of electronic and zero-point Energies -543.467935 Eh
Sum of electronic and thermal Energies -543.455319 Eh
Sum of electronic and thermal Enthalpies -543.454374 Eh
Sum of electronic and thermal Free Energies -543.504877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4772 3.0085 0.8975 3.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6199 -89.8261 -79.5583 -2.0318 -0.3606 -2.8942

Report data Creative Commons License
This HTML file Creative Commons License