GENERAL INFO

Title: 000206774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3
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: -780.707133883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3536 0.0421 -0.5689 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3065 -100.5413 -112.0803 -3.3960 -3.7464 -0.1410

JOB |

Energies

Energy Value Units
SCF Done: -780.707137642 Eh
Zero-point correction 0.251968 Eh
Thermal correction to Energy 0.266166 Eh
Thermal correction to Enthalpy 0.267110 Eh
Thermal correction to Gibbs Free Energy 0.210538 Eh
Sum of electronic and zero-point Energies -780.455169 Eh
Sum of electronic and thermal Energies -780.440972 Eh
Sum of electronic and thermal Enthalpies -780.440028 Eh
Sum of electronic and thermal Free Energies -780.496600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3521 -0.0533 -0.5767 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3544 -100.5157 -112.0983 -3.3993 3.7709 0.1603

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