GENERAL INFO

Title: 000224631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2
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: -878.839263993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1660 -112.2519 -135.5220 -22.9082 -1.5286 1.7269

JOB |

Energies

Energy Value Units
SCF Done: -878.839279016 Eh
Zero-point correction 0.279346 Eh
Thermal correction to Energy 0.295006 Eh
Thermal correction to Enthalpy 0.295950 Eh
Thermal correction to Gibbs Free Energy 0.235701 Eh
Sum of electronic and zero-point Energies -878.559933 Eh
Sum of electronic and thermal Energies -878.544273 Eh
Sum of electronic and thermal Enthalpies -878.543329 Eh
Sum of electronic and thermal Free Energies -878.603578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7076 -114.5865 -135.6462 -24.0347 0.0707 -0.3101

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