GENERAL INFO

Title: 000289727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183159
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: -916.023448359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1739 0.8866 -0.0001 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7885 -76.6684 -78.2686 -5.3283 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -916.023419782 Eh
Zero-point correction 0.137897 Eh
Thermal correction to Energy 0.147828 Eh
Thermal correction to Enthalpy 0.148772 Eh
Thermal correction to Gibbs Free Energy 0.101628 Eh
Sum of electronic and zero-point Energies -915.885523 Eh
Sum of electronic and thermal Energies -915.875592 Eh
Sum of electronic and thermal Enthalpies -915.874648 Eh
Sum of electronic and thermal Free Energies -915.921792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2115 0.7892 0.0001 2.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6079 -76.1389 -78.2683 5.2545 -0.0006 -0.0001

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