GENERAL INFO

Title: 000256917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4
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: -951.279594164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -4.7103 0.1187 4.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2118 -141.7508 -134.0595 0.3551 10.4061 0.2431

JOB |

Energies

Energy Value Units
SCF Done: -951.279580619 Eh
Zero-point correction 0.301064 Eh
Thermal correction to Energy 0.321881 Eh
Thermal correction to Enthalpy 0.322826 Eh
Thermal correction to Gibbs Free Energy 0.246979 Eh
Sum of electronic and zero-point Energies -950.978517 Eh
Sum of electronic and thermal Energies -950.957699 Eh
Sum of electronic and thermal Enthalpies -950.956755 Eh
Sum of electronic and thermal Free Energies -951.032601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 4.7116 0.0208 4.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0726 -142.6758 -133.1924 0.0133 -7.0598 -0.0543

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