GENERAL INFO

Title: 000282601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2N
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: -1473.56327479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0537 -3.0434 0.0003 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4969 -104.5702 -109.7911 -12.8827 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1473.56325238 Eh
Zero-point correction 0.159818 Eh
Thermal correction to Energy 0.171995 Eh
Thermal correction to Enthalpy 0.172939 Eh
Thermal correction to Gibbs Free Energy 0.120541 Eh
Sum of electronic and zero-point Energies -1473.403434 Eh
Sum of electronic and thermal Energies -1473.391258 Eh
Sum of electronic and thermal Enthalpies -1473.390314 Eh
Sum of electronic and thermal Free Energies -1473.442712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2080 3.2137 0.0003 3.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4793 -96.8240 -109.7893 -12.9890 -0.0003 0.0002

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