GENERAL INFO

Title: 000017604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 N 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: -952.818052924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5810 -0.6433 -0.2061 6.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8948 -88.6105 -83.5753 -3.2067 -1.1997 0.4519

JOB |

Energies

Energy Value Units
SCF Done: -952.818080237 Eh
Zero-point correction 0.118952 Eh
Thermal correction to Energy 0.130368 Eh
Thermal correction to Enthalpy 0.131312 Eh
Thermal correction to Gibbs Free Energy 0.079938 Eh
Sum of electronic and zero-point Energies -952.699128 Eh
Sum of electronic and thermal Energies -952.687712 Eh
Sum of electronic and thermal Enthalpies -952.686768 Eh
Sum of electronic and thermal Free Energies -952.738143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5003 1.2304 -0.0234 6.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7772 -86.4048 -83.4118 4.0443 0.0284 -0.1132

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