GENERAL INFO

Title: 000296813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189455
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: -956.155264678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5464 -0.4686 -0.2423 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6409 -129.4374 -137.2190 -2.5291 -4.2135 7.7381

JOB |

Energies

Energy Value Units
SCF Done: -956.155256713 Eh
Zero-point correction 0.313016 Eh
Thermal correction to Energy 0.331520 Eh
Thermal correction to Enthalpy 0.332464 Eh
Thermal correction to Gibbs Free Energy 0.264531 Eh
Sum of electronic and zero-point Energies -955.842241 Eh
Sum of electronic and thermal Energies -955.823737 Eh
Sum of electronic and thermal Enthalpies -955.822793 Eh
Sum of electronic and thermal Free Energies -955.890726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5210 0.5954 0.2345 2.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2751 -126.9506 -140.1676 3.2325 2.9322 5.3723

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