GENERAL INFO

Title: 000238798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O
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: -387.902847224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.9737 0.0000 0.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2316 -52.6349 -59.1127 -0.0019 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -387.902847226 Eh
Zero-point correction 0.197360 Eh
Thermal correction to Energy 0.209410 Eh
Thermal correction to Enthalpy 0.210354 Eh
Thermal correction to Gibbs Free Energy 0.158997 Eh
Sum of electronic and zero-point Energies -387.705487 Eh
Sum of electronic and thermal Energies -387.693437 Eh
Sum of electronic and thermal Enthalpies -387.692493 Eh
Sum of electronic and thermal Free Energies -387.743850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9737 0.0000 0.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2316 -52.6167 -59.1127 0.0000 -0.0003 0.0001

Report data Creative Commons License
This HTML file Creative Commons License