GENERAL INFO

Title: 000096924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 O 2
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: -987.701328224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3508 2.2613 -0.0003 5.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0942 -76.6281 -74.1695 4.9515 0.0019 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -987.701327179 Eh
Zero-point correction 0.088315 Eh
Thermal correction to Energy 0.098425 Eh
Thermal correction to Enthalpy 0.099369 Eh
Thermal correction to Gibbs Free Energy 0.051448 Eh
Sum of electronic and zero-point Energies -987.613012 Eh
Sum of electronic and thermal Energies -987.602903 Eh
Sum of electronic and thermal Enthalpies -987.601958 Eh
Sum of electronic and thermal Free Energies -987.649879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2755 -2.4313 -0.0003 5.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7562 -75.8852 -74.1696 4.0151 -0.0019 -0.0005

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