GENERAL INFO

Title: 000038713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -954.024468856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0344 0.3267 0.9610 5.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0619 -88.8425 -82.1877 3.0598 1.2750 -7.3002

JOB |

Energies

Energy Value Units
SCF Done: -954.024478768 Eh
Zero-point correction 0.141605 Eh
Thermal correction to Energy 0.153568 Eh
Thermal correction to Enthalpy 0.154512 Eh
Thermal correction to Gibbs Free Energy 0.101854 Eh
Sum of electronic and zero-point Energies -953.882873 Eh
Sum of electronic and thermal Energies -953.870911 Eh
Sum of electronic and thermal Enthalpies -953.869966 Eh
Sum of electronic and thermal Free Energies -953.922624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9981 0.3292 -1.1342 5.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0765 -87.7037 -83.5395 -4.0694 1.4254 8.1686

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