GENERAL INFO

Title: 000170304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102478
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: -465.165582517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4865 0.3361 -0.9436 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4928 -69.2109 -70.0297 -0.7259 0.1009 -0.7842

JOB |

Energies

Energy Value Units
SCF Done: -465.165525526 Eh
Zero-point correction 0.230270 Eh
Thermal correction to Energy 0.243681 Eh
Thermal correction to Enthalpy 0.244625 Eh
Thermal correction to Gibbs Free Energy 0.190565 Eh
Sum of electronic and zero-point Energies -464.935256 Eh
Sum of electronic and thermal Energies -464.921844 Eh
Sum of electronic and thermal Enthalpies -464.920900 Eh
Sum of electronic and thermal Free Energies -464.974960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4723 -0.4778 0.9039 1.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6715 -68.9367 -70.2133 1.3705 0.0979 -0.7353

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