GENERAL INFO

Title: 000241977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N6
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: -1060.77722678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2703 -1.0256 0.1242 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6274 -129.0161 -143.9612 -8.2993 0.6759 -4.1385

JOB |

Energies

Energy Value Units
SCF Done: -1060.77721670 Eh
Zero-point correction 0.316685 Eh
Thermal correction to Energy 0.337248 Eh
Thermal correction to Enthalpy 0.338192 Eh
Thermal correction to Gibbs Free Energy 0.266669 Eh
Sum of electronic and zero-point Energies -1060.460531 Eh
Sum of electronic and thermal Energies -1060.439969 Eh
Sum of electronic and thermal Enthalpies -1060.439024 Eh
Sum of electronic and thermal Free Energies -1060.510548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2623 1.0699 0.0884 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9377 -128.0991 -144.9910 8.1358 2.1218 0.3034

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