GENERAL INFO

Title: 000075071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 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: -934.945697288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8103 4.8092 0.0499 5.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6077 -64.3273 -73.8070 6.5883 -0.7609 -0.4257

JOB |

Energies

Energy Value Units
SCF Done: -934.945710822 Eh
Zero-point correction 0.119512 Eh
Thermal correction to Energy 0.129290 Eh
Thermal correction to Enthalpy 0.130234 Eh
Thermal correction to Gibbs Free Energy 0.082544 Eh
Sum of electronic and zero-point Energies -934.826199 Eh
Sum of electronic and thermal Energies -934.816421 Eh
Sum of electronic and thermal Enthalpies -934.815477 Eh
Sum of electronic and thermal Free Energies -934.863167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9141 1.5018 -0.0370 5.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3828 -59.4889 -73.8535 -5.4700 0.1400 0.1837

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