GENERAL INFO

Title: 000263674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.172260063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 -1.1894 -1.5534 1.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3303 -63.2407 -67.8236 -0.8786 0.5492 -2.2733

JOB |

Energies

Energy Value Units
SCF Done: -465.172291430 Eh
Zero-point correction 0.236456 Eh
Thermal correction to Energy 0.247381 Eh
Thermal correction to Enthalpy 0.248325 Eh
Thermal correction to Gibbs Free Energy 0.199865 Eh
Sum of electronic and zero-point Energies -464.935836 Eh
Sum of electronic and thermal Energies -464.924911 Eh
Sum of electronic and thermal Enthalpies -464.923966 Eh
Sum of electronic and thermal Free Energies -464.972426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4492 1.2351 1.4712 1.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0936 -63.9576 -67.4481 1.3252 -0.9392 -2.5177

Report data Creative Commons License
This HTML file Creative Commons License