GENERAL INFO

Title: 000088692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56304
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: -620.117848381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9790 1.2685 1.3853 2.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0270 -88.8955 -87.6919 2.2642 5.8644 -7.0077

JOB |

Energies

Energy Value Units
SCF Done: -620.117817060 Eh
Zero-point correction 0.318042 Eh
Thermal correction to Energy 0.333493 Eh
Thermal correction to Enthalpy 0.334437 Eh
Thermal correction to Gibbs Free Energy 0.275288 Eh
Sum of electronic and zero-point Energies -619.799775 Eh
Sum of electronic and thermal Energies -619.784324 Eh
Sum of electronic and thermal Enthalpies -619.783380 Eh
Sum of electronic and thermal Free Energies -619.842530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 1.3088 -1.3968 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7150 -89.0537 -87.9138 -2.1420 5.7275 7.2038

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