GENERAL INFO

Title: 000258058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161290
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: -956.191956942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6955 0.8681 0.0001 4.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9843 -116.3633 -139.6301 -14.9451 0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -956.191957532 Eh
Zero-point correction 0.314367 Eh
Thermal correction to Energy 0.331846 Eh
Thermal correction to Enthalpy 0.332791 Eh
Thermal correction to Gibbs Free Energy 0.269057 Eh
Sum of electronic and zero-point Energies -955.877590 Eh
Sum of electronic and thermal Energies -955.860111 Eh
Sum of electronic and thermal Enthalpies -955.859167 Eh
Sum of electronic and thermal Free Energies -955.922900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7269 0.6765 -0.0001 4.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9223 -117.6331 -139.6304 15.4982 0.0002 -0.0009

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