GENERAL INFO

Title: 000070887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -924.104884825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 -0.0569 -0.0020 0.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1707 -123.4247 -145.6515 -1.8734 -3.8074 -5.5922

JOB |

Energies

Energy Value Units
SCF Done: -924.104929426 Eh
Zero-point correction 0.337421 Eh
Thermal correction to Energy 0.355993 Eh
Thermal correction to Enthalpy 0.356937 Eh
Thermal correction to Gibbs Free Energy 0.289016 Eh
Sum of electronic and zero-point Energies -923.767508 Eh
Sum of electronic and thermal Energies -923.748937 Eh
Sum of electronic and thermal Enthalpies -923.747993 Eh
Sum of electronic and thermal Free Energies -923.815913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 -0.0546 -0.0157 0.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0354 -122.0899 -147.1241 -0.9348 -3.6286 0.1238

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