GENERAL INFO

Title: 000181626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106050
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: -924.151582375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5831 -117.6569 -149.5820 0.8108 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -924.151582872 Eh
Zero-point correction 0.338953 Eh
Thermal correction to Energy 0.357146 Eh
Thermal correction to Enthalpy 0.358090 Eh
Thermal correction to Gibbs Free Energy 0.293556 Eh
Sum of electronic and zero-point Energies -923.812630 Eh
Sum of electronic and thermal Energies -923.794437 Eh
Sum of electronic and thermal Enthalpies -923.793493 Eh
Sum of electronic and thermal Free Energies -923.858027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5788 -117.6610 -149.5821 -0.8231 0.0000 0.0003

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