GENERAL INFO

Title: 000027539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.716140455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9826 0.3855 0.0000 1.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3927 -101.2263 -125.2805 1.3838 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -770.716139727 Eh
Zero-point correction 0.292329 Eh
Thermal correction to Energy 0.308000 Eh
Thermal correction to Enthalpy 0.308945 Eh
Thermal correction to Gibbs Free Energy 0.249928 Eh
Sum of electronic and zero-point Energies -770.423811 Eh
Sum of electronic and thermal Energies -770.408139 Eh
Sum of electronic and thermal Enthalpies -770.407195 Eh
Sum of electronic and thermal Free Energies -770.466212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9869 0.3744 0.0000 1.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5740 -101.2786 -125.2806 -1.2600 0.0001 0.0000

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