GENERAL INFO

Title: 000046383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -913.867340379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 -2.7390 0.0006 3.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3362 -71.5320 -73.3745 -4.6937 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -913.867339345 Eh
Zero-point correction 0.109776 Eh
Thermal correction to Energy 0.118634 Eh
Thermal correction to Enthalpy 0.119579 Eh
Thermal correction to Gibbs Free Energy 0.075649 Eh
Sum of electronic and zero-point Energies -913.757563 Eh
Sum of electronic and thermal Energies -913.748705 Eh
Sum of electronic and thermal Enthalpies -913.747761 Eh
Sum of electronic and thermal Free Energies -913.791690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4845 1.8310 0.0006 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5289 -66.1441 -73.3741 -9.6048 0.0011 -0.0001

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