GENERAL INFO

Title: 000287831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184638
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: -1034.65282855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 2.1038 0.2007 3.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0606 -139.0751 -149.7195 -1.9188 0.9564 5.1729

JOB |

Energies

Energy Value Units
SCF Done: -1034.65278686 Eh
Zero-point correction 0.371221 Eh
Thermal correction to Energy 0.391568 Eh
Thermal correction to Enthalpy 0.392512 Eh
Thermal correction to Gibbs Free Energy 0.320967 Eh
Sum of electronic and zero-point Energies -1034.281566 Eh
Sum of electronic and thermal Energies -1034.261219 Eh
Sum of electronic and thermal Enthalpies -1034.260274 Eh
Sum of electronic and thermal Free Energies -1034.331820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2758 -2.0982 0.1697 3.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9919 -137.9293 -151.0629 1.7622 -0.8875 3.4685

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