GENERAL INFO

Title: 000078572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -838.722061655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4793 3.6193 0.0001 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3246 -57.6552 -68.0309 6.7037 0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -838.722061384 Eh
Zero-point correction 0.106461 Eh
Thermal correction to Energy 0.113848 Eh
Thermal correction to Enthalpy 0.114792 Eh
Thermal correction to Gibbs Free Energy 0.073938 Eh
Sum of electronic and zero-point Energies -838.615600 Eh
Sum of electronic and thermal Energies -838.608214 Eh
Sum of electronic and thermal Enthalpies -838.607269 Eh
Sum of electronic and thermal Free Energies -838.648124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4535 3.6298 -0.0001 3.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8992 -57.9293 -68.0309 -5.1045 0.0005 -0.0008

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