GENERAL INFO

Title: 000097155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 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: -1394.21205185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1607 -0.4831 0.0701 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3342 -75.9778 -83.8654 2.3033 -0.3794 -2.4629

JOB |

Energies

Energy Value Units
SCF Done: -1394.21206897 Eh
Zero-point correction 0.107843 Eh
Thermal correction to Energy 0.119144 Eh
Thermal correction to Enthalpy 0.120088 Eh
Thermal correction to Gibbs Free Energy 0.069305 Eh
Sum of electronic and zero-point Energies -1394.104226 Eh
Sum of electronic and thermal Energies -1394.092925 Eh
Sum of electronic and thermal Enthalpies -1394.091981 Eh
Sum of electronic and thermal Free Energies -1394.142764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1888 0.0660 -0.0490 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4401 -75.6956 -83.9320 -1.3338 0.3526 -2.3694

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