GENERAL INFO

Title: 000225641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2
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: -994.215717568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9746 -1.4138 -1.4726 3.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1922 -148.0097 -129.0670 -6.5123 -12.4959 6.9372

JOB |

Energies

Energy Value Units
SCF Done: -994.215773486 Eh
Zero-point correction 0.319081 Eh
Thermal correction to Energy 0.337686 Eh
Thermal correction to Enthalpy 0.338630 Eh
Thermal correction to Gibbs Free Energy 0.270773 Eh
Sum of electronic and zero-point Energies -993.896692 Eh
Sum of electronic and thermal Energies -993.878088 Eh
Sum of electronic and thermal Enthalpies -993.877144 Eh
Sum of electronic and thermal Free Energies -993.945001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9174 2.0321 0.6118 3.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4626 -128.1516 -149.8659 -14.4775 -0.3464 -3.6357

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