GENERAL INFO

Title: 000160409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2
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: -918.103731394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9666 2.8104 1.5669 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5933 -120.3919 -138.1053 16.2489 10.9890 8.3354

JOB |

Energies

Energy Value Units
SCF Done: -918.103710724 Eh
Zero-point correction 0.307450 Eh
Thermal correction to Energy 0.325715 Eh
Thermal correction to Enthalpy 0.326659 Eh
Thermal correction to Gibbs Free Energy 0.260148 Eh
Sum of electronic and zero-point Energies -917.796260 Eh
Sum of electronic and thermal Energies -917.777996 Eh
Sum of electronic and thermal Enthalpies -917.777052 Eh
Sum of electronic and thermal Free Energies -917.843563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2033 -2.9473 -0.8264 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2915 -119.7834 -141.2430 -16.4161 -6.0777 2.4827

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