GENERAL INFO

Title: 000104027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.081375027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 -1.7085 -0.0348 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7283 -91.6086 -88.3909 9.3149 0.1305 -0.0869

JOB |

Energies

Energy Value Units
SCF Done: -620.081377333 Eh
Zero-point correction 0.315646 Eh
Thermal correction to Energy 0.333399 Eh
Thermal correction to Enthalpy 0.334343 Eh
Thermal correction to Gibbs Free Energy 0.267268 Eh
Sum of electronic and zero-point Energies -619.765731 Eh
Sum of electronic and thermal Energies -619.747979 Eh
Sum of electronic and thermal Enthalpies -619.747035 Eh
Sum of electronic and thermal Free Energies -619.814110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0343 -1.7179 -0.0084 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9135 -91.7450 -88.3890 -9.5077 -0.0809 -0.0114

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