GENERAL INFO

Title: 000107217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85373
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: -618.915535257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2627 0.8789 1.3542 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9076 -84.6129 -87.6425 -4.3897 -6.6820 -0.8527

JOB |

Energies

Energy Value Units
SCF Done: -618.915569791 Eh
Zero-point correction 0.296019 Eh
Thermal correction to Energy 0.310967 Eh
Thermal correction to Enthalpy 0.311911 Eh
Thermal correction to Gibbs Free Energy 0.254600 Eh
Sum of electronic and zero-point Energies -618.619550 Eh
Sum of electronic and thermal Energies -618.604603 Eh
Sum of electronic and thermal Enthalpies -618.603659 Eh
Sum of electronic and thermal Free Energies -618.660970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1366 -1.0613 1.3349 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7117 -85.9858 -87.3977 -4.3997 6.4697 1.7892

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