GENERAL INFO

Title: 000106735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86391
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: -465.229262329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9714 -0.9782 1.2855 3.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0630 -67.5719 -67.4247 -6.5731 4.3179 2.9657

JOB |

Energies

Energy Value Units
SCF Done: -465.229322711 Eh
Zero-point correction 0.234065 Eh
Thermal correction to Energy 0.246358 Eh
Thermal correction to Enthalpy 0.247302 Eh
Thermal correction to Gibbs Free Energy 0.196172 Eh
Sum of electronic and zero-point Energies -464.995258 Eh
Sum of electronic and thermal Energies -464.982965 Eh
Sum of electronic and thermal Enthalpies -464.982020 Eh
Sum of electronic and thermal Free Energies -465.033151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 1.8483 1.2587 3.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2343 -72.6025 -67.3021 -8.2799 -3.0524 -4.1248

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