GENERAL INFO

Title: 000084531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.190256708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8458 -1.0629 -1.4433 2.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4118 -66.2034 -67.0355 -3.1740 -3.6541 -2.1819

JOB |

Energies

Energy Value Units
SCF Done: -465.190208980 Eh
Zero-point correction 0.235683 Eh
Thermal correction to Energy 0.246378 Eh
Thermal correction to Enthalpy 0.247322 Eh
Thermal correction to Gibbs Free Energy 0.201128 Eh
Sum of electronic and zero-point Energies -464.954526 Eh
Sum of electronic and thermal Energies -464.943831 Eh
Sum of electronic and thermal Enthalpies -464.942887 Eh
Sum of electronic and thermal Free Energies -464.989081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8894 1.1673 1.2996 2.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7811 -66.6157 -66.5135 3.6130 3.2893 -2.1645

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