GENERAL INFO

Title: 000183183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113502
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: -924.110854808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2869 -1.5999 -0.0935 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2411 -121.7323 -147.1812 4.4235 0.5748 0.8391

JOB |

Energies

Energy Value Units
SCF Done: -924.110790124 Eh
Zero-point correction 0.339972 Eh
Thermal correction to Energy 0.357214 Eh
Thermal correction to Enthalpy 0.358158 Eh
Thermal correction to Gibbs Free Energy 0.295717 Eh
Sum of electronic and zero-point Energies -923.770818 Eh
Sum of electronic and thermal Energies -923.753576 Eh
Sum of electronic and thermal Enthalpies -923.752632 Eh
Sum of electronic and thermal Free Energies -923.815074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3423 -1.5537 -0.0954 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0990 -122.2291 -147.1771 4.0443 0.6991 0.7952

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