GENERAL INFO

Title: 000254706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2
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: -959.753788564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0020 -1.3113 1.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6258 -119.9839 -149.7166 -24.0407 0.0949 -0.0779

JOB |

Energies

Energy Value Units
SCF Done: -959.753778807 Eh
Zero-point correction 0.377853 Eh
Thermal correction to Energy 0.400314 Eh
Thermal correction to Enthalpy 0.401258 Eh
Thermal correction to Gibbs Free Energy 0.325115 Eh
Sum of electronic and zero-point Energies -959.375925 Eh
Sum of electronic and thermal Energies -959.353465 Eh
Sum of electronic and thermal Enthalpies -959.352520 Eh
Sum of electronic and thermal Free Energies -959.428664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 1.3113 1.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1480 -120.4616 -150.0522 23.9229 -0.0018 0.0003

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