GENERAL INFO

Title: 000265847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClNO3
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: -1238.32411141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0043 4.4147 -0.0003 8.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0450 -111.9388 -109.8375 2.6121 -0.0091 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -1238.32411585 Eh
Zero-point correction 0.157686 Eh
Thermal correction to Energy 0.170609 Eh
Thermal correction to Enthalpy 0.171554 Eh
Thermal correction to Gibbs Free Energy 0.117504 Eh
Sum of electronic and zero-point Energies -1238.166430 Eh
Sum of electronic and thermal Energies -1238.153506 Eh
Sum of electronic and thermal Enthalpies -1238.152562 Eh
Sum of electronic and thermal Free Energies -1238.206612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6427 -4.9422 0.0003 8.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3273 -113.0411 -109.8371 -2.7955 0.0121 0.0298

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