GENERAL INFO

Title: 000288584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2
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: -840.805947677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8655 -2.6940 0.1086 2.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9673 -105.8417 -131.8168 2.7741 -0.0616 -1.0489

JOB |

Energies

Energy Value Units
SCF Done: -840.805945903 Eh
Zero-point correction 0.274404 Eh
Thermal correction to Energy 0.290363 Eh
Thermal correction to Enthalpy 0.291307 Eh
Thermal correction to Gibbs Free Energy 0.229369 Eh
Sum of electronic and zero-point Energies -840.531541 Eh
Sum of electronic and thermal Energies -840.515583 Eh
Sum of electronic and thermal Enthalpies -840.514639 Eh
Sum of electronic and thermal Free Energies -840.576577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8695 -2.6950 0.0041 2.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9393 -105.9495 -131.8592 -2.7501 0.0074 0.0099

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