GENERAL INFO

Title: 000184339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -848.444413227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 -0.0002 0.0003 0.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7291 -128.7869 -124.5425 0.0012 -0.0049 -4.3525

JOB |

Energies

Energy Value Units
SCF Done: -848.444416779 Eh
Zero-point correction 0.352719 Eh
Thermal correction to Energy 0.373064 Eh
Thermal correction to Enthalpy 0.374008 Eh
Thermal correction to Gibbs Free Energy 0.302036 Eh
Sum of electronic and zero-point Energies -848.091697 Eh
Sum of electronic and thermal Energies -848.071353 Eh
Sum of electronic and thermal Enthalpies -848.070409 Eh
Sum of electronic and thermal Free Energies -848.142381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1230 -0.0002 -0.0003 0.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6766 -128.5795 -124.7496 0.0049 -0.0044 4.4479

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