GENERAL INFO

Title: 000092080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -427.182913161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5114 1.8144 2.3457 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5880 -64.9923 -64.7540 -2.5087 -3.2938 -1.6955

JOB |

Energies

Energy Value Units
SCF Done: -427.182883700 Eh
Zero-point correction 0.226481 Eh
Thermal correction to Energy 0.239486 Eh
Thermal correction to Enthalpy 0.240431 Eh
Thermal correction to Gibbs Free Energy 0.186346 Eh
Sum of electronic and zero-point Energies -426.956402 Eh
Sum of electronic and thermal Energies -426.943397 Eh
Sum of electronic and thermal Enthalpies -426.942453 Eh
Sum of electronic and thermal Free Energies -426.996538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5227 1.9820 -2.1982 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6556 -65.1431 -64.6480 2.8972 -3.0982 1.6598

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