GENERAL INFO

Title: 000025641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 2
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: -656.944772493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 -0.4051 -0.0847 1.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3120 -90.6395 -94.8564 10.7300 1.8413 0.5949

JOB |

Energies

Energy Value Units
SCF Done: -656.944864934 Eh
Zero-point correction 0.300907 Eh
Thermal correction to Energy 0.317668 Eh
Thermal correction to Enthalpy 0.318613 Eh
Thermal correction to Gibbs Free Energy 0.254741 Eh
Sum of electronic and zero-point Energies -656.643958 Eh
Sum of electronic and thermal Energies -656.627197 Eh
Sum of electronic and thermal Enthalpies -656.626252 Eh
Sum of electronic and thermal Free Energies -656.690124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0702 0.4181 -0.0171 1.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6935 -90.6650 -94.9211 -10.9379 0.3728 -0.2393

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