GENERAL INFO

Title: 000103890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83415
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: -621.282907628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9236 -1.6824 -2.1268 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5973 -88.7742 -86.4476 -2.4221 -8.5183 -3.8890

JOB |

Energies

Energy Value Units
SCF Done: -621.282800287 Eh
Zero-point correction 0.340206 Eh
Thermal correction to Energy 0.357066 Eh
Thermal correction to Enthalpy 0.358010 Eh
Thermal correction to Gibbs Free Energy 0.297372 Eh
Sum of electronic and zero-point Energies -620.942594 Eh
Sum of electronic and thermal Energies -620.925734 Eh
Sum of electronic and thermal Enthalpies -620.924790 Eh
Sum of electronic and thermal Free Energies -620.985428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3262 -0.3888 -2.1648 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0872 -89.0306 -86.5519 2.9792 -9.4353 -0.1541

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