GENERAL INFO

Title: 000268286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2
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: -958.501020586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 1.6662 0.0209 1.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7752 -133.2583 -140.8802 0.1753 -10.5944 0.0895

JOB |

Energies

Energy Value Units
SCF Done: -958.501024061 Eh
Zero-point correction 0.354566 Eh
Thermal correction to Energy 0.375522 Eh
Thermal correction to Enthalpy 0.376466 Eh
Thermal correction to Gibbs Free Energy 0.299593 Eh
Sum of electronic and zero-point Energies -958.146458 Eh
Sum of electronic and thermal Energies -958.125502 Eh
Sum of electronic and thermal Enthalpies -958.124558 Eh
Sum of electronic and thermal Free Energies -958.201431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 0.0069 -1.6663 1.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0028 -140.6532 -133.7022 -10.8704 -0.0819 -0.0271

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