GENERAL INFO

Title: 000221669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.286142425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1861 0.4894 -1.7971 2.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0235 -88.6891 -89.1982 -4.3369 -1.9621 -1.1107

JOB |

Energies

Energy Value Units
SCF Done: -621.286178931 Eh
Zero-point correction 0.339662 Eh
Thermal correction to Energy 0.356847 Eh
Thermal correction to Enthalpy 0.357792 Eh
Thermal correction to Gibbs Free Energy 0.295090 Eh
Sum of electronic and zero-point Energies -620.946517 Eh
Sum of electronic and thermal Energies -620.929332 Eh
Sum of electronic and thermal Enthalpies -620.928387 Eh
Sum of electronic and thermal Free Energies -620.991089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 0.0110 1.7948 2.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9487 -91.7372 -89.2504 2.7253 1.3950 -1.8828

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