GENERAL INFO

Title: 000044090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 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: -935.837842386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6294 1.1930 -3.6355 4.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4815 -79.3237 -72.0738 -3.5743 7.9709 -7.5922

JOB |

Energies

Energy Value Units
SCF Done: -935.837851919 Eh
Zero-point correction 0.123145 Eh
Thermal correction to Energy 0.134247 Eh
Thermal correction to Enthalpy 0.135191 Eh
Thermal correction to Gibbs Free Energy 0.084016 Eh
Sum of electronic and zero-point Energies -935.714707 Eh
Sum of electronic and thermal Energies -935.703605 Eh
Sum of electronic and thermal Enthalpies -935.702661 Eh
Sum of electronic and thermal Free Energies -935.753836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5583 -3.5108 -1.6374 4.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4386 -74.8258 -76.5142 9.5029 4.8837 8.7920

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