GENERAL INFO

Title: 000295988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2
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: -880.077127286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1063 3.8302 -1.8678 4.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2859 -123.7669 -123.4482 6.4743 -2.6355 -9.9153

JOB |

Energies

Energy Value Units
SCF Done: -880.077150670 Eh
Zero-point correction 0.305285 Eh
Thermal correction to Energy 0.321221 Eh
Thermal correction to Enthalpy 0.322165 Eh
Thermal correction to Gibbs Free Energy 0.261671 Eh
Sum of electronic and zero-point Energies -879.771866 Eh
Sum of electronic and thermal Energies -879.755930 Eh
Sum of electronic and thermal Enthalpies -879.754986 Eh
Sum of electronic and thermal Free Energies -879.815480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3525 4.1827 0.7423 4.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5175 -115.2337 -133.2411 6.2671 0.8592 -3.9436

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