GENERAL INFO

Title: 000019981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 4
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: -1294.06248597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7591 3.4319 -1.3876 3.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3920 -142.5740 -125.2908 -17.8799 -14.6145 0.4593

JOB |

Energies

Energy Value Units
SCF Done: -1294.06247346 Eh
Zero-point correction 0.228837 Eh
Thermal correction to Energy 0.247720 Eh
Thermal correction to Enthalpy 0.248664 Eh
Thermal correction to Gibbs Free Energy 0.177534 Eh
Sum of electronic and zero-point Energies -1293.833636 Eh
Sum of electronic and thermal Energies -1293.814753 Eh
Sum of electronic and thermal Enthalpies -1293.813809 Eh
Sum of electronic and thermal Free Energies -1293.884940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7944 -2.9517 -2.2216 3.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5486 -139.4606 -125.4890 -22.6828 8.4928 -7.5732

Report data Creative Commons License
This HTML file Creative Commons License