GENERAL INFO

Title: 000079360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1317.95517204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5171 1.2161 -0.1633 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4943 -72.9504 -77.0996 1.7895 -0.4491 -0.7187

JOB |

Energies

Energy Value Units
SCF Done: -1317.95515011 Eh
Zero-point correction 0.082079 Eh
Thermal correction to Energy 0.091186 Eh
Thermal correction to Enthalpy 0.092130 Eh
Thermal correction to Gibbs Free Energy 0.046329 Eh
Sum of electronic and zero-point Energies -1317.873071 Eh
Sum of electronic and thermal Energies -1317.863964 Eh
Sum of electronic and thermal Enthalpies -1317.863020 Eh
Sum of electronic and thermal Free Energies -1317.908822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2232 1.7020 -0.0079 2.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2568 -73.0303 -77.2136 -1.6148 -0.1424 -0.1863

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