GENERAL INFO

Title: 000118101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -618.864536719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3869 2.6791 2.0252 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4266 -93.4018 -82.6305 0.3900 3.0065 1.4655

JOB |

Energies

Energy Value Units
SCF Done: -618.864494702 Eh
Zero-point correction 0.293834 Eh
Thermal correction to Energy 0.310053 Eh
Thermal correction to Enthalpy 0.310998 Eh
Thermal correction to Gibbs Free Energy 0.249595 Eh
Sum of electronic and zero-point Energies -618.570661 Eh
Sum of electronic and thermal Energies -618.554441 Eh
Sum of electronic and thermal Enthalpies -618.553497 Eh
Sum of electronic and thermal Free Energies -618.614900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4134 -2.3068 2.4358 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4216 -93.5650 -82.5490 -0.2322 -3.0431 0.4252

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