GENERAL INFO

Title: 000283438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178545
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: -951.315703795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4855 4.7627 -1.0518 4.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2233 -136.0064 -127.5533 8.1188 -0.3571 -0.8373

JOB |

Energies

Energy Value Units
SCF Done: -951.315734400 Eh
Zero-point correction 0.306530 Eh
Thermal correction to Energy 0.324409 Eh
Thermal correction to Enthalpy 0.325353 Eh
Thermal correction to Gibbs Free Energy 0.258877 Eh
Sum of electronic and zero-point Energies -951.009205 Eh
Sum of electronic and thermal Energies -950.991326 Eh
Sum of electronic and thermal Enthalpies -950.990381 Eh
Sum of electronic and thermal Free Energies -951.056857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4571 4.8744 0.2248 4.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1387 -134.6080 -128.2946 -8.0349 1.0380 1.9631

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