GENERAL INFO

Title: 000100502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 2
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: -1032.09842914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -0.6071 0.0012 0.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9979 -151.2119 -136.9236 0.0261 -3.6429 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1032.09841656 Eh
Zero-point correction 0.316191 Eh
Thermal correction to Energy 0.338717 Eh
Thermal correction to Enthalpy 0.339661 Eh
Thermal correction to Gibbs Free Energy 0.261117 Eh
Sum of electronic and zero-point Energies -1031.782226 Eh
Sum of electronic and thermal Energies -1031.759700 Eh
Sum of electronic and thermal Enthalpies -1031.758755 Eh
Sum of electronic and thermal Free Energies -1031.837300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.0011 -0.6071 0.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8884 -137.0332 -151.2698 3.5969 -0.0280 -0.0086

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