GENERAL INFO

Title: 000031124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -991.173282306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4289 -3.7291 -0.0021 7.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3599 -78.7123 -83.5780 10.4878 0.0412 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -991.173282003 Eh
Zero-point correction 0.140854 Eh
Thermal correction to Energy 0.152364 Eh
Thermal correction to Enthalpy 0.153308 Eh
Thermal correction to Gibbs Free Energy 0.102247 Eh
Sum of electronic and zero-point Energies -991.032428 Eh
Sum of electronic and thermal Energies -991.020918 Eh
Sum of electronic and thermal Enthalpies -991.019974 Eh
Sum of electronic and thermal Free Energies -991.071035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0849 4.2677 0.0050 7.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6662 -79.0464 -83.5777 -7.7076 -0.0394 0.0037

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