GENERAL INFO

Title: 000299407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188092
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: -780.670190155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2102 2.3548 -1.6599 3.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4225 -108.6310 -107.8264 3.5439 -7.3459 -0.9782

JOB |

Energies

Energy Value Units
SCF Done: -780.670153393 Eh
Zero-point correction 0.247409 Eh
Thermal correction to Energy 0.262931 Eh
Thermal correction to Enthalpy 0.263876 Eh
Thermal correction to Gibbs Free Energy 0.203271 Eh
Sum of electronic and zero-point Energies -780.422745 Eh
Sum of electronic and thermal Energies -780.407222 Eh
Sum of electronic and thermal Enthalpies -780.406278 Eh
Sum of electronic and thermal Free Energies -780.466882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3595 3.4287 1.1408 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9617 -109.9866 -108.7611 2.5882 -5.1313 -2.1119

Report data Creative Commons License
This HTML file Creative Commons License