GENERAL INFO

Title: 000085326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54343
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: -465.159486091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9657 1.5950 0.9299 2.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2228 -72.2277 -62.8467 -8.4955 -4.4140 0.2608

JOB |

Energies

Energy Value Units
SCF Done: -465.159473596 Eh
Zero-point correction 0.231560 Eh
Thermal correction to Energy 0.246016 Eh
Thermal correction to Enthalpy 0.246960 Eh
Thermal correction to Gibbs Free Energy 0.187063 Eh
Sum of electronic and zero-point Energies -464.927913 Eh
Sum of electronic and thermal Energies -464.913458 Eh
Sum of electronic and thermal Enthalpies -464.912514 Eh
Sum of electronic and thermal Free Energies -464.972411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9627 -1.7463 0.6084 2.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5888 -71.7068 -63.3486 -9.3201 2.8311 -1.9562

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