GENERAL INFO

Title: 000117314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.389204072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3295 -1.5656 -1.6466 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9259 -71.6746 -70.0039 3.2491 3.9152 -1.1268

JOB |

Energies

Energy Value Units
SCF Done: -466.389225719 Eh
Zero-point correction 0.256078 Eh
Thermal correction to Energy 0.269202 Eh
Thermal correction to Enthalpy 0.270146 Eh
Thermal correction to Gibbs Free Energy 0.216902 Eh
Sum of electronic and zero-point Energies -466.133148 Eh
Sum of electronic and thermal Energies -466.120024 Eh
Sum of electronic and thermal Enthalpies -466.119079 Eh
Sum of electronic and thermal Free Energies -466.172324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 1.6976 1.5077 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9095 -71.9329 -69.9338 -3.4388 -3.4993 -1.0653

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