GENERAL INFO

Title: 000006103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3867
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: -913.869215051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3176 -1.7690 -0.0006 4.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0158 -67.1327 -73.3643 -3.2556 0.0023 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -913.869238466 Eh
Zero-point correction 0.109682 Eh
Thermal correction to Energy 0.118543 Eh
Thermal correction to Enthalpy 0.119487 Eh
Thermal correction to Gibbs Free Energy 0.075567 Eh
Sum of electronic and zero-point Energies -913.759557 Eh
Sum of electronic and thermal Energies -913.750695 Eh
Sum of electronic and thermal Enthalpies -913.749751 Eh
Sum of electronic and thermal Free Energies -913.793672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4254 1.4783 0.0003 4.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3877 -66.4803 -73.3647 -3.2600 0.0016 -0.0001

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