GENERAL INFO

Title: 000286258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClIN2
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: -926.852218662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6840 -0.9623 1.1833 3.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8579 -100.4551 -96.6231 0.3022 5.4167 -1.5167

JOB |

Energies

Energy Value Units
SCF Done: -926.852312455 Eh
Zero-point correction 0.128779 Eh
Thermal correction to Energy 0.139732 Eh
Thermal correction to Enthalpy 0.140676 Eh
Thermal correction to Gibbs Free Energy 0.088911 Eh
Sum of electronic and zero-point Energies -926.723534 Eh
Sum of electronic and thermal Energies -926.712580 Eh
Sum of electronic and thermal Enthalpies -926.711636 Eh
Sum of electronic and thermal Free Energies -926.763402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5633 -1.5217 0.9413 3.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5203 -99.9023 -94.6835 5.9042 4.0749 0.6896

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