GENERAL INFO

Title: 000274072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170168
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: -958.500309370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 0.0069 -1.7360 1.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7818 -130.5120 -142.5348 -4.8256 1.6516 -4.3601

JOB |

Energies

Energy Value Units
SCF Done: -958.500315740 Eh
Zero-point correction 0.354942 Eh
Thermal correction to Energy 0.375887 Eh
Thermal correction to Enthalpy 0.376832 Eh
Thermal correction to Gibbs Free Energy 0.301361 Eh
Sum of electronic and zero-point Energies -958.145374 Eh
Sum of electronic and thermal Energies -958.124428 Eh
Sum of electronic and thermal Enthalpies -958.123484 Eh
Sum of electronic and thermal Free Energies -958.198954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3489 0.3090 -1.6828 1.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2335 -133.7473 -139.5902 -2.0215 -4.7284 5.9723

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