GENERAL INFO

Title: 000264856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.894863344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 0.8419 -2.9912 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5648 -115.3913 -109.4794 -4.0421 5.9893 -5.7168

JOB |

Energies

Energy Value Units
SCF Done: -770.894884574 Eh
Zero-point correction 0.302553 Eh
Thermal correction to Energy 0.319061 Eh
Thermal correction to Enthalpy 0.320005 Eh
Thermal correction to Gibbs Free Energy 0.257269 Eh
Sum of electronic and zero-point Energies -770.592332 Eh
Sum of electronic and thermal Energies -770.575823 Eh
Sum of electronic and thermal Enthalpies -770.574879 Eh
Sum of electronic and thermal Free Energies -770.637616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8754 -3.1359 0.5489 3.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1853 -106.6130 -118.9124 6.5112 -0.3982 0.9109

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