GENERAL INFO

Title: 000181331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106204
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: -620.091296493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 0.0207 0.0038 0.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3314 -85.8067 -95.3221 -2.9477 10.3608 8.9507

JOB |

Energies

Energy Value Units
SCF Done: -620.091310384 Eh
Zero-point correction 0.314051 Eh
Thermal correction to Energy 0.331982 Eh
Thermal correction to Enthalpy 0.332926 Eh
Thermal correction to Gibbs Free Energy 0.269270 Eh
Sum of electronic and zero-point Energies -619.777260 Eh
Sum of electronic and thermal Energies -619.759328 Eh
Sum of electronic and thermal Enthalpies -619.758384 Eh
Sum of electronic and thermal Free Energies -619.822040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 0.0212 0.0038 0.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8982 -84.7266 -97.8359 -1.7083 9.8354 8.2799

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