GENERAL INFO

Title: 000089029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 N 2 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: -951.830755404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8753 -1.1865 0.9139 3.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3124 -74.6367 -77.7410 -14.6869 3.0926 1.0494

JOB |

Energies

Energy Value Units
SCF Done: -951.830776817 Eh
Zero-point correction 0.111656 Eh
Thermal correction to Energy 0.122453 Eh
Thermal correction to Enthalpy 0.123397 Eh
Thermal correction to Gibbs Free Energy 0.073549 Eh
Sum of electronic and zero-point Energies -951.719121 Eh
Sum of electronic and thermal Energies -951.708324 Eh
Sum of electronic and thermal Enthalpies -951.707380 Eh
Sum of electronic and thermal Free Energies -951.757228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9090 0.9869 -1.0365 3.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0156 -73.5315 -78.0029 15.7263 -3.6042 1.3686

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