GENERAL INFO

Title: 000094711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -916.041833114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9582 -4.8083 -0.0038 6.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1015 -68.3334 -81.3531 -4.1909 -0.0090 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -916.041811881 Eh
Zero-point correction 0.139779 Eh
Thermal correction to Energy 0.149484 Eh
Thermal correction to Enthalpy 0.150428 Eh
Thermal correction to Gibbs Free Energy 0.104517 Eh
Sum of electronic and zero-point Energies -915.902033 Eh
Sum of electronic and thermal Energies -915.892328 Eh
Sum of electronic and thermal Enthalpies -915.891384 Eh
Sum of electronic and thermal Free Energies -915.937295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2540 4.5489 0.0022 6.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2978 -69.1963 -81.3524 5.8006 0.0074 0.0065

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