GENERAL INFO

Title: 000135969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70020
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: -620.021496232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3419 1.2350 1.1078 2.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8110 -91.0330 -88.0546 7.4231 -2.5775 1.3272

JOB |

Energies

Energy Value Units
SCF Done: -620.021505066 Eh
Zero-point correction 0.312128 Eh
Thermal correction to Energy 0.331041 Eh
Thermal correction to Enthalpy 0.331985 Eh
Thermal correction to Gibbs Free Energy 0.264273 Eh
Sum of electronic and zero-point Energies -619.709377 Eh
Sum of electronic and thermal Energies -619.690464 Eh
Sum of electronic and thermal Enthalpies -619.689520 Eh
Sum of electronic and thermal Free Energies -619.757232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3321 1.3027 -1.0496 2.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4212 -91.6173 -88.1806 -7.2818 -2.3688 -1.4714

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