GENERAL INFO

Title: 000079383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 N 1 O 3
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: -1508.69459222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1047 6.2095 0.0735 6.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8371 -89.0140 -96.7238 5.2204 0.4465 0.6158

JOB |

Energies

Energy Value Units
SCF Done: -1508.69459723 Eh
Zero-point correction 0.140949 Eh
Thermal correction to Energy 0.155004 Eh
Thermal correction to Enthalpy 0.155949 Eh
Thermal correction to Gibbs Free Energy 0.098028 Eh
Sum of electronic and zero-point Energies -1508.553649 Eh
Sum of electronic and thermal Energies -1508.539593 Eh
Sum of electronic and thermal Enthalpies -1508.538649 Eh
Sum of electronic and thermal Free Energies -1508.596569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2641 -6.2052 0.0028 6.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3984 -86.6110 -96.7518 7.0662 -0.0038 -0.0044

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