GENERAL INFO

Title: 000224784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2
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: -916.048548334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8955 0.4608 0.0006 1.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6997 -65.5954 -81.3503 -3.6425 0.0018 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -916.048528961 Eh
Zero-point correction 0.140603 Eh
Thermal correction to Energy 0.149994 Eh
Thermal correction to Enthalpy 0.150938 Eh
Thermal correction to Gibbs Free Energy 0.105819 Eh
Sum of electronic and zero-point Energies -915.907926 Eh
Sum of electronic and thermal Energies -915.898535 Eh
Sum of electronic and thermal Enthalpies -915.897591 Eh
Sum of electronic and thermal Free Energies -915.942710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9100 0.3972 -0.0006 1.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8582 -65.8126 -81.3499 4.0483 0.0016 0.0020

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