GENERAL INFO

Title: 000257812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161560
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: -918.130698534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4640 -0.8707 -0.0050 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7634 -128.4801 -126.8960 -2.3002 -0.0097 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -918.130728527 Eh
Zero-point correction 0.310802 Eh
Thermal correction to Energy 0.327595 Eh
Thermal correction to Enthalpy 0.328540 Eh
Thermal correction to Gibbs Free Energy 0.266412 Eh
Sum of electronic and zero-point Energies -917.819926 Eh
Sum of electronic and thermal Energies -917.803133 Eh
Sum of electronic and thermal Enthalpies -917.802189 Eh
Sum of electronic and thermal Free Energies -917.864317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4051 -0.0041 -1.0791 3.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0402 -126.8964 -128.1580 -0.0133 -2.6125 -0.0020

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