GENERAL INFO

Title: 000278728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -841.977886836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3611 0.5818 -1.4015 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8900 -108.6999 -119.0960 -0.2328 -7.3028 0.9905

JOB |

Energies

Energy Value Units
SCF Done: -841.977908741 Eh
Zero-point correction 0.296336 Eh
Thermal correction to Energy 0.313110 Eh
Thermal correction to Enthalpy 0.314054 Eh
Thermal correction to Gibbs Free Energy 0.249815 Eh
Sum of electronic and zero-point Energies -841.681573 Eh
Sum of electronic and thermal Energies -841.664799 Eh
Sum of electronic and thermal Enthalpies -841.663854 Eh
Sum of electronic and thermal Free Energies -841.728094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4082 0.9630 -1.1149 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6183 -110.3494 -117.9971 1.9414 -6.9160 4.0373

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