GENERAL INFO

Title: 000245051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158134
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: -1359.38194563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4857 -1.1371 0.0002 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4281 -88.7119 -91.5730 6.1408 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1359.38194317 Eh
Zero-point correction 0.140763 Eh
Thermal correction to Energy 0.151973 Eh
Thermal correction to Enthalpy 0.152918 Eh
Thermal correction to Gibbs Free Energy 0.102913 Eh
Sum of electronic and zero-point Energies -1359.241180 Eh
Sum of electronic and thermal Energies -1359.229970 Eh
Sum of electronic and thermal Enthalpies -1359.229026 Eh
Sum of electronic and thermal Free Energies -1359.279030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6026 -0.8340 0.0002 2.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2957 -87.5488 -91.5722 6.9100 -0.0008 0.0000

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