GENERAL INFO

Title: 000291474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2
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: -960.926063581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 0.0359 0.6260 0.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2882 -135.4907 -137.8931 -2.9679 -0.0810 -0.4296

JOB |

Energies

Energy Value Units
SCF Done: -960.926047903 Eh
Zero-point correction 0.401317 Eh
Thermal correction to Energy 0.424108 Eh
Thermal correction to Enthalpy 0.425052 Eh
Thermal correction to Gibbs Free Energy 0.343186 Eh
Sum of electronic and zero-point Energies -960.524730 Eh
Sum of electronic and thermal Energies -960.501940 Eh
Sum of electronic and thermal Enthalpies -960.500996 Eh
Sum of electronic and thermal Free Energies -960.582862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 -0.0237 0.6266 0.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3243 -135.3945 -137.9416 -3.0088 -0.3476 -0.1957

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