GENERAL INFO

Title: 000296822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2
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: -1034.56684839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 -0.9691 0.9353 1.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4486 -139.7036 -149.9931 -3.1985 3.5362 2.6285

JOB |

Energies

Energy Value Units
SCF Done: -1034.56685980 Eh
Zero-point correction 0.367860 Eh
Thermal correction to Energy 0.388665 Eh
Thermal correction to Enthalpy 0.389609 Eh
Thermal correction to Gibbs Free Energy 0.315595 Eh
Sum of electronic and zero-point Energies -1034.199000 Eh
Sum of electronic and thermal Energies -1034.178195 Eh
Sum of electronic and thermal Enthalpies -1034.177251 Eh
Sum of electronic and thermal Free Energies -1034.251264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7880 0.9612 -1.0205 1.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0468 -139.0403 -150.0711 2.9115 -4.1335 1.6067

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