GENERAL INFO

Title: 000081141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 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: -1319.16711505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0533 3.8258 0.0001 3.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6106 -84.7560 -79.7223 4.3776 0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1319.16717176 Eh
Zero-point correction 0.105800 Eh
Thermal correction to Energy 0.115723 Eh
Thermal correction to Enthalpy 0.116667 Eh
Thermal correction to Gibbs Free Energy 0.069292 Eh
Sum of electronic and zero-point Energies -1319.061372 Eh
Sum of electronic and thermal Energies -1319.051449 Eh
Sum of electronic and thermal Enthalpies -1319.050505 Eh
Sum of electronic and thermal Free Energies -1319.097880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9520 -2.4345 0.0001 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3202 -80.2815 -79.7231 -8.8914 -0.0003 -0.0001

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