GENERAL INFO

Title: 000296823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18
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: -924.083978785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2786 -0.0001 0.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9770 -132.8625 -126.1461 -0.0002 -0.0053 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -924.083978784 Eh
Zero-point correction 0.335592 Eh
Thermal correction to Energy 0.353057 Eh
Thermal correction to Enthalpy 0.354001 Eh
Thermal correction to Gibbs Free Energy 0.288795 Eh
Sum of electronic and zero-point Energies -923.748387 Eh
Sum of electronic and thermal Energies -923.730922 Eh
Sum of electronic and thermal Enthalpies -923.729977 Eh
Sum of electronic and thermal Free Energies -923.795183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2786 -0.0001 0.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9770 -132.8773 -126.1461 -0.0003 -0.0053 0.0041

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