GENERAL INFO

Title: 000263419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N
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: -1474.72934529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 -0.2567 1.1254 1.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5791 -104.4076 -111.7714 -3.3904 0.0250 1.7309

JOB |

Energies

Energy Value Units
SCF Done: -1474.72937391 Eh
Zero-point correction 0.180065 Eh
Thermal correction to Energy 0.193957 Eh
Thermal correction to Enthalpy 0.194901 Eh
Thermal correction to Gibbs Free Energy 0.136680 Eh
Sum of electronic and zero-point Energies -1474.549309 Eh
Sum of electronic and thermal Energies -1474.535417 Eh
Sum of electronic and thermal Enthalpies -1474.534473 Eh
Sum of electronic and thermal Free Energies -1474.592694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 0.2294 -1.1323 1.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3703 -103.5074 -111.7881 5.6745 0.6279 1.5904

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