GENERAL INFO

Title: 000142859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76050
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: -916.008857121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6078 1.3643 -0.0032 2.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0381 -64.8167 -81.3079 -7.2198 0.0152 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -916.008856439 Eh
Zero-point correction 0.138944 Eh
Thermal correction to Energy 0.147669 Eh
Thermal correction to Enthalpy 0.148614 Eh
Thermal correction to Gibbs Free Energy 0.104242 Eh
Sum of electronic and zero-point Energies -915.869912 Eh
Sum of electronic and thermal Energies -915.861187 Eh
Sum of electronic and thermal Enthalpies -915.860243 Eh
Sum of electronic and thermal Free Energies -915.904615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5983 1.3753 0.0032 2.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4573 -64.9343 -81.3078 8.0984 0.0166 -0.0023

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