GENERAL INFO

Title: 000292781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2N
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: -1359.37457564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5631 4.1594 0.0008 4.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5225 -85.3197 -91.5951 -7.0488 0.0023 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1359.37459603 Eh
Zero-point correction 0.141055 Eh
Thermal correction to Energy 0.152179 Eh
Thermal correction to Enthalpy 0.153123 Eh
Thermal correction to Gibbs Free Energy 0.103472 Eh
Sum of electronic and zero-point Energies -1359.233541 Eh
Sum of electronic and thermal Energies -1359.222417 Eh
Sum of electronic and thermal Enthalpies -1359.221473 Eh
Sum of electronic and thermal Free Energies -1359.271124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3631 -4.1819 0.0014 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6745 -79.8095 -91.5942 -7.1115 -0.0004 -0.0023

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