GENERAL INFO

Title: 000283968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2
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: -919.259433195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6012 -0.9074 -2.3254 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7194 -117.8809 -138.1760 4.8075 0.9875 -3.5343

JOB |

Energies

Energy Value Units
SCF Done: -919.259416114 Eh
Zero-point correction 0.328247 Eh
Thermal correction to Energy 0.347469 Eh
Thermal correction to Enthalpy 0.348414 Eh
Thermal correction to Gibbs Free Energy 0.277829 Eh
Sum of electronic and zero-point Energies -918.931169 Eh
Sum of electronic and thermal Energies -918.911947 Eh
Sum of electronic and thermal Enthalpies -918.911002 Eh
Sum of electronic and thermal Free Energies -918.981587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4891 -1.0870 -2.2741 2.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6076 -124.1919 -137.0626 1.9903 5.5707 -2.7517

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