GENERAL INFO

Title: 000139140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71507
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: -620.064594891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4613 -0.2188 -0.0213 0.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1259 -85.8759 -88.8746 0.9367 1.1197 -3.6804

JOB |

Energies

Energy Value Units
SCF Done: -620.064576716 Eh
Zero-point correction 0.317486 Eh
Thermal correction to Energy 0.333195 Eh
Thermal correction to Enthalpy 0.334139 Eh
Thermal correction to Gibbs Free Energy 0.276768 Eh
Sum of electronic and zero-point Energies -619.747091 Eh
Sum of electronic and thermal Energies -619.731382 Eh
Sum of electronic and thermal Enthalpies -619.730438 Eh
Sum of electronic and thermal Free Energies -619.787809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4557 0.2307 0.0104 0.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2250 -86.3718 -88.3111 -1.1421 -1.1899 -3.8281

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