GENERAL INFO

Title: 000282967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2NO
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: -1434.53629887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2760 5.7914 -0.0019 6.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1172 -108.5749 -96.9291 1.1484 -0.0006 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1434.53628154 Eh
Zero-point correction 0.145421 Eh
Thermal correction to Energy 0.157801 Eh
Thermal correction to Enthalpy 0.158745 Eh
Thermal correction to Gibbs Free Energy 0.106008 Eh
Sum of electronic and zero-point Energies -1434.390860 Eh
Sum of electronic and thermal Energies -1434.378481 Eh
Sum of electronic and thermal Enthalpies -1434.377536 Eh
Sum of electronic and thermal Free Energies -1434.430273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9783 -1.7274 0.0019 6.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2347 -88.6419 -96.9279 17.9269 -0.0061 0.0061

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