GENERAL INFO

Title: 000016542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12351
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: -620.088309671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 1.8851 0.0264 2.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1673 -91.7092 -87.1914 -10.7324 -0.1419 -0.0291

JOB |

Energies

Energy Value Units
SCF Done: -620.088312409 Eh
Zero-point correction 0.315562 Eh
Thermal correction to Energy 0.333506 Eh
Thermal correction to Enthalpy 0.334450 Eh
Thermal correction to Gibbs Free Energy 0.266989 Eh
Sum of electronic and zero-point Energies -619.772750 Eh
Sum of electronic and thermal Energies -619.754807 Eh
Sum of electronic and thermal Enthalpies -619.753863 Eh
Sum of electronic and thermal Free Energies -619.821323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2447 1.8912 0.0029 2.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4906 -91.9184 -87.1914 -11.0600 0.0097 0.0155

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