GENERAL INFO

Title: 000078781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14
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: -845.637643966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 -0.0001 -0.0001 0.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6905 -115.7512 -128.1794 0.0007 -0.0001 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -845.637643975 Eh
Zero-point correction 0.282989 Eh
Thermal correction to Energy 0.297353 Eh
Thermal correction to Enthalpy 0.298298 Eh
Thermal correction to Gibbs Free Energy 0.241700 Eh
Sum of electronic and zero-point Energies -845.354655 Eh
Sum of electronic and thermal Energies -845.340291 Eh
Sum of electronic and thermal Enthalpies -845.339346 Eh
Sum of electronic and thermal Free Energies -845.395944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 -0.0001 0.0001 0.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6931 -115.7511 -128.1794 -0.0008 -0.0011 -0.0057

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