GENERAL INFO

Title: 000191055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116328
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: -542.508756569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7888 -2.2040 0.5709 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0078 -84.2143 -76.6411 10.4852 -0.0258 1.2626

JOB |

Energies

Energy Value Units
SCF Done: -542.508689761 Eh
Zero-point correction 0.267482 Eh
Thermal correction to Energy 0.281409 Eh
Thermal correction to Enthalpy 0.282353 Eh
Thermal correction to Gibbs Free Energy 0.227976 Eh
Sum of electronic and zero-point Energies -542.241207 Eh
Sum of electronic and thermal Energies -542.227281 Eh
Sum of electronic and thermal Enthalpies -542.226336 Eh
Sum of electronic and thermal Free Energies -542.280714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 2.7289 0.5226 3.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5514 -88.8973 -76.6781 10.9240 -0.4340 -1.0003

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