GENERAL INFO

Title: 000224067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131299
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: -958.528235793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2082 -1.9318 1.2606 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6341 -127.8798 -138.5536 4.7199 -0.3016 -5.3747

JOB |

Energies

Energy Value Units
SCF Done: -958.528192323 Eh
Zero-point correction 0.355914 Eh
Thermal correction to Energy 0.375516 Eh
Thermal correction to Enthalpy 0.376461 Eh
Thermal correction to Gibbs Free Energy 0.307734 Eh
Sum of electronic and zero-point Energies -958.172279 Eh
Sum of electronic and thermal Energies -958.152676 Eh
Sum of electronic and thermal Enthalpies -958.151732 Eh
Sum of electronic and thermal Free Energies -958.220458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1979 2.1075 0.9641 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8856 -126.8614 -139.8938 4.9389 -0.2144 3.5591

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