GENERAL INFO

Title: 000231207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140271
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: -958.514086345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2255 -0.4908 -0.3337 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7170 -120.6461 -144.9589 1.9349 1.0382 -1.5038

JOB |

Energies

Energy Value Units
SCF Done: -958.514108359 Eh
Zero-point correction 0.352949 Eh
Thermal correction to Energy 0.374842 Eh
Thermal correction to Enthalpy 0.375786 Eh
Thermal correction to Gibbs Free Energy 0.297592 Eh
Sum of electronic and zero-point Energies -958.161159 Eh
Sum of electronic and thermal Energies -958.139267 Eh
Sum of electronic and thermal Enthalpies -958.138323 Eh
Sum of electronic and thermal Free Energies -958.216517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6684 1.8724 -0.3608 3.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1056 -118.8384 -145.1028 -0.2425 1.3944 0.4714

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