GENERAL INFO

Title: 000220699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO3
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: -1356.04564936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4455 -2.4880 1.2205 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7940 -124.8011 -121.1570 9.6953 -0.6331 -1.5390

JOB |

Energies

Energy Value Units
SCF Done: -1356.04559644 Eh
Zero-point correction 0.240676 Eh
Thermal correction to Energy 0.258750 Eh
Thermal correction to Enthalpy 0.259694 Eh
Thermal correction to Gibbs Free Energy 0.191320 Eh
Sum of electronic and zero-point Energies -1355.804920 Eh
Sum of electronic and thermal Energies -1355.786846 Eh
Sum of electronic and thermal Enthalpies -1355.785902 Eh
Sum of electronic and thermal Free Energies -1355.854276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0250 3.7066 -1.3089 4.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3430 -136.3943 -121.4780 -18.0634 2.8382 -0.1798

Report data Creative Commons License
This HTML file Creative Commons License