GENERAL INFO

Title: 000224061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2
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: -958.542648059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6582 -0.2805 -0.4687 5.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0599 -141.4243 -131.0207 0.8982 -0.9980 -9.7696

JOB |

Energies

Energy Value Units
SCF Done: -958.542654501 Eh
Zero-point correction 0.356410 Eh
Thermal correction to Energy 0.376974 Eh
Thermal correction to Enthalpy 0.377919 Eh
Thermal correction to Gibbs Free Energy 0.305613 Eh
Sum of electronic and zero-point Energies -958.186245 Eh
Sum of electronic and thermal Energies -958.165680 Eh
Sum of electronic and thermal Enthalpies -958.164736 Eh
Sum of electronic and thermal Free Energies -958.237041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6623 -0.2063 0.4538 5.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3316 -125.1775 -147.3427 -0.8140 -1.0320 0.0177

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