GENERAL INFO

Title: 000019213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 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: -1359.38720217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5052 -0.2400 -0.0001 2.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5234 -82.7443 -94.7485 6.4842 -0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1359.38719923 Eh
Zero-point correction 0.142295 Eh
Thermal correction to Energy 0.153306 Eh
Thermal correction to Enthalpy 0.154250 Eh
Thermal correction to Gibbs Free Energy 0.104869 Eh
Sum of electronic and zero-point Energies -1359.244904 Eh
Sum of electronic and thermal Energies -1359.233893 Eh
Sum of electronic and thermal Enthalpies -1359.232949 Eh
Sum of electronic and thermal Free Energies -1359.282330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3110 0.9971 -0.0001 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1228 -75.6317 -94.7487 6.1815 -0.0003 -0.0007

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