GENERAL INFO

Title: 000141386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20
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: -734.960902860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5356 0.3244 0.3811 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8851 -101.7768 -109.6805 -0.5125 2.8362 -0.4733

JOB |

Energies

Energy Value Units
SCF Done: -734.960840169 Eh
Zero-point correction 0.327917 Eh
Thermal correction to Energy 0.345248 Eh
Thermal correction to Enthalpy 0.346192 Eh
Thermal correction to Gibbs Free Energy 0.279967 Eh
Sum of electronic and zero-point Energies -734.632923 Eh
Sum of electronic and thermal Energies -734.615592 Eh
Sum of electronic and thermal Enthalpies -734.614648 Eh
Sum of electronic and thermal Free Energies -734.680873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 0.3289 0.5005 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7889 -101.8105 -111.7235 -0.8724 4.5866 -0.4890

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