GENERAL INFO

Title: 000107614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84873
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: -542.524178121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8346 0.3321 -0.2861 5.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5760 -73.8608 -80.2185 -1.2422 -2.1030 1.8436

JOB |

Energies

Energy Value Units
SCF Done: -542.524207181 Eh
Zero-point correction 0.267295 Eh
Thermal correction to Energy 0.281579 Eh
Thermal correction to Enthalpy 0.282523 Eh
Thermal correction to Gibbs Free Energy 0.226608 Eh
Sum of electronic and zero-point Energies -542.256912 Eh
Sum of electronic and thermal Energies -542.242629 Eh
Sum of electronic and thermal Enthalpies -542.241684 Eh
Sum of electronic and thermal Free Energies -542.297599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8370 0.1319 0.3836 5.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9897 -73.9121 -80.3659 2.5347 -2.6430 -1.6128

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