GENERAL INFO

Title: 000099870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.549607648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4686 -0.1641 0.4412 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6697 -79.3349 -74.8002 0.1568 -1.0368 -0.5929

JOB |

Energies

Energy Value Units
SCF Done: -542.549603247 Eh
Zero-point correction 0.268493 Eh
Thermal correction to Energy 0.282346 Eh
Thermal correction to Enthalpy 0.283290 Eh
Thermal correction to Gibbs Free Energy 0.228605 Eh
Sum of electronic and zero-point Energies -542.281110 Eh
Sum of electronic and thermal Energies -542.267257 Eh
Sum of electronic and thermal Enthalpies -542.266313 Eh
Sum of electronic and thermal Free Energies -542.320998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4862 -0.1054 0.3462 2.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3565 -79.2379 -74.9860 0.0541 -0.8639 -0.8612

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