GENERAL INFO

Title: 000094579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61675
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: -618.903009954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0836 -0.4754 1.9559 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4729 -86.6694 -87.4543 -5.0111 6.5471 1.3529

JOB |

Energies

Energy Value Units
SCF Done: -618.902983253 Eh
Zero-point correction 0.294337 Eh
Thermal correction to Energy 0.310441 Eh
Thermal correction to Enthalpy 0.311386 Eh
Thermal correction to Gibbs Free Energy 0.249529 Eh
Sum of electronic and zero-point Energies -618.608646 Eh
Sum of electronic and thermal Energies -618.592542 Eh
Sum of electronic and thermal Enthalpies -618.591598 Eh
Sum of electronic and thermal Free Energies -618.653454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5752 0.9632 -1.9916 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5141 -90.1237 -88.1684 0.4239 -4.5730 4.7018

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