GENERAL INFO

Title: 000274568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2
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: -918.074751069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7511 -0.4590 -1.5711 1.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1403 -119.2624 -137.9756 1.6693 -2.2199 -2.3096

JOB |

Energies

Energy Value Units
SCF Done: -918.074772803 Eh
Zero-point correction 0.305731 Eh
Thermal correction to Energy 0.324235 Eh
Thermal correction to Enthalpy 0.325179 Eh
Thermal correction to Gibbs Free Energy 0.256622 Eh
Sum of electronic and zero-point Energies -917.769042 Eh
Sum of electronic and thermal Energies -917.750538 Eh
Sum of electronic and thermal Enthalpies -917.749594 Eh
Sum of electronic and thermal Free Energies -917.818151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7520 0.5815 1.5297 1.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1318 -119.6814 -137.5128 -1.1473 1.9529 -3.3328

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