GENERAL INFO

Title: 000090812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.309454710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8898 -0.4979 0.8227 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5978 -83.0469 -88.1852 1.6007 -4.5833 2.6050

JOB |

Energies

Energy Value Units
SCF Done: -621.309489050 Eh
Zero-point correction 0.337338 Eh
Thermal correction to Energy 0.356046 Eh
Thermal correction to Enthalpy 0.356990 Eh
Thermal correction to Gibbs Free Energy 0.288920 Eh
Sum of electronic and zero-point Energies -620.972151 Eh
Sum of electronic and thermal Energies -620.953443 Eh
Sum of electronic and thermal Enthalpies -620.952499 Eh
Sum of electronic and thermal Free Energies -621.020569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8751 -0.4845 -0.8632 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6947 -82.8048 -88.5343 -1.7194 -4.7384 -2.3674

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