GENERAL INFO

Title: 000263150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167876
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: -918.072703462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 -2.2372 -0.1297 2.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3198 -115.8195 -141.6015 -0.9466 -2.9654 4.3886

JOB |

Energies

Energy Value Units
SCF Done: -918.072713088 Eh
Zero-point correction 0.307246 Eh
Thermal correction to Energy 0.325225 Eh
Thermal correction to Enthalpy 0.326169 Eh
Thermal correction to Gibbs Free Energy 0.259536 Eh
Sum of electronic and zero-point Energies -917.765467 Eh
Sum of electronic and thermal Energies -917.747488 Eh
Sum of electronic and thermal Enthalpies -917.746544 Eh
Sum of electronic and thermal Free Energies -917.813177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0895 -2.2393 0.0059 2.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2754 -115.5423 -142.1541 -1.2044 -2.1681 2.7720

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