GENERAL INFO

Title: 000246976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2
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: -956.204905525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6301 0.6675 0.0023 0.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5826 -125.9415 -146.0233 -0.3671 0.0183 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -956.204912951 Eh
Zero-point correction 0.313900 Eh
Thermal correction to Energy 0.332201 Eh
Thermal correction to Enthalpy 0.333145 Eh
Thermal correction to Gibbs Free Energy 0.267890 Eh
Sum of electronic and zero-point Energies -955.891013 Eh
Sum of electronic and thermal Energies -955.872712 Eh
Sum of electronic and thermal Enthalpies -955.871767 Eh
Sum of electronic and thermal Free Energies -955.937023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 0.6523 0.0021 0.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6965 -125.9845 -146.0245 0.2012 -0.0088 0.0010

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