GENERAL INFO

Title: 000108030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 3 O 1
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: -1314.04260133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9040 -5.6125 1.3664 6.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0998 -124.6935 -131.6754 10.2172 0.0867 0.8606

JOB |

Energies

Energy Value Units
SCF Done: -1314.04259665 Eh
Zero-point correction 0.223353 Eh
Thermal correction to Energy 0.239407 Eh
Thermal correction to Enthalpy 0.240351 Eh
Thermal correction to Gibbs Free Energy 0.178760 Eh
Sum of electronic and zero-point Energies -1313.819244 Eh
Sum of electronic and thermal Energies -1313.803190 Eh
Sum of electronic and thermal Enthalpies -1313.802245 Eh
Sum of electronic and thermal Free Energies -1313.863837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7289 -5.7138 1.1647 6.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1150 -124.9466 -131.5711 12.4260 -0.1370 1.1079

Report data Creative Commons License
This HTML file Creative Commons License