GENERAL INFO

Title: 000297672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14
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: -769.493748018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 0.0421 0.0003 0.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4134 -104.5084 -117.0922 -3.6925 0.0199 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -769.493748991 Eh
Zero-point correction 0.270500 Eh
Thermal correction to Energy 0.284127 Eh
Thermal correction to Enthalpy 0.285071 Eh
Thermal correction to Gibbs Free Energy 0.230220 Eh
Sum of electronic and zero-point Energies -769.223249 Eh
Sum of electronic and thermal Energies -769.209622 Eh
Sum of electronic and thermal Enthalpies -769.208678 Eh
Sum of electronic and thermal Free Energies -769.263529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 -0.0432 0.0004 0.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4542 -104.4862 -117.0922 -3.6966 -0.0185 -0.0123

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