GENERAL INFO

Title: 000225630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134453
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: -840.787248127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 -0.1453 -1.4350 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5051 -125.2481 -112.9843 0.6090 -5.4965 7.1362

JOB |

Energies

Energy Value Units
SCF Done: -840.787228094 Eh
Zero-point correction 0.272943 Eh
Thermal correction to Energy 0.288887 Eh
Thermal correction to Enthalpy 0.289831 Eh
Thermal correction to Gibbs Free Energy 0.228060 Eh
Sum of electronic and zero-point Energies -840.514285 Eh
Sum of electronic and thermal Energies -840.498341 Eh
Sum of electronic and thermal Enthalpies -840.497397 Eh
Sum of electronic and thermal Free Energies -840.559168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2391 1.4133 -0.3327 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9848 -109.1782 -128.1448 -5.6071 3.2605 1.5022

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