GENERAL INFO

Title: 000082480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52273
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: -618.903792679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4146 1.5875 0.3751 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8561 -87.5303 -83.6645 -8.1981 0.1581 -2.1853

JOB |

Energies

Energy Value Units
SCF Done: -618.903760637 Eh
Zero-point correction 0.293413 Eh
Thermal correction to Energy 0.309078 Eh
Thermal correction to Enthalpy 0.310023 Eh
Thermal correction to Gibbs Free Energy 0.250161 Eh
Sum of electronic and zero-point Energies -618.610348 Eh
Sum of electronic and thermal Energies -618.594682 Eh
Sum of electronic and thermal Enthalpies -618.593738 Eh
Sum of electronic and thermal Free Energies -618.653599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3923 1.3662 0.9261 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5321 -85.7876 -85.6313 -7.6578 -2.7518 -2.9350

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