GENERAL INFO

Title: 000285089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2
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: -1037.00573113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 -1.6710 0.5292 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9860 -146.4679 -143.5371 2.8005 1.3356 1.3607

JOB |

Energies

Energy Value Units
SCF Done: -1037.00570805 Eh
Zero-point correction 0.408900 Eh
Thermal correction to Energy 0.432321 Eh
Thermal correction to Enthalpy 0.433265 Eh
Thermal correction to Gibbs Free Energy 0.353845 Eh
Sum of electronic and zero-point Energies -1036.596808 Eh
Sum of electronic and thermal Energies -1036.573387 Eh
Sum of electronic and thermal Enthalpies -1036.572443 Eh
Sum of electronic and thermal Free Energies -1036.651863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3954 -0.8998 1.2252 2.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3880 -146.1593 -145.4501 1.9537 0.7022 1.7113

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