GENERAL INFO

Title: 000190192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18
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: -733.848142980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2277 0.2772 0.0573 1.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3161 -100.3728 -118.5729 0.5100 0.9930 -0.9775

JOB |

Energies

Energy Value Units
SCF Done: -733.848142413 Eh
Zero-point correction 0.310359 Eh
Thermal correction to Energy 0.325255 Eh
Thermal correction to Enthalpy 0.326200 Eh
Thermal correction to Gibbs Free Energy 0.268889 Eh
Sum of electronic and zero-point Energies -733.537783 Eh
Sum of electronic and thermal Energies -733.522887 Eh
Sum of electronic and thermal Enthalpies -733.521943 Eh
Sum of electronic and thermal Free Energies -733.579253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2281 -0.2745 -0.0610 1.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7117 -100.3893 -118.5562 -0.4537 -1.0717 -1.0402

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