GENERAL INFO

Title: 000155626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95933
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: -465.211833660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -1.2360 -2.0544 2.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3773 -65.5101 -71.5204 2.0423 0.8715 0.0378

JOB |

Energies

Energy Value Units
SCF Done: -465.211865569 Eh
Zero-point correction 0.233766 Eh
Thermal correction to Energy 0.245815 Eh
Thermal correction to Enthalpy 0.246759 Eh
Thermal correction to Gibbs Free Energy 0.196412 Eh
Sum of electronic and zero-point Energies -464.978099 Eh
Sum of electronic and thermal Energies -464.966051 Eh
Sum of electronic and thermal Enthalpies -464.965106 Eh
Sum of electronic and thermal Free Energies -465.015454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7058 -2.0805 -1.1584 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3648 -67.1809 -69.9917 1.9425 -0.4689 -2.5739

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