GENERAL INFO

Title: 000261090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl4N
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: -2393.52229643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1327 -1.8996 0.0001 3.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7151 -126.4536 -134.8180 -6.2966 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2393.52229006 Eh
Zero-point correction 0.163313 Eh
Thermal correction to Energy 0.179172 Eh
Thermal correction to Enthalpy 0.180116 Eh
Thermal correction to Gibbs Free Energy 0.119304 Eh
Sum of electronic and zero-point Energies -2393.358978 Eh
Sum of electronic and thermal Energies -2393.343118 Eh
Sum of electronic and thermal Enthalpies -2393.342174 Eh
Sum of electronic and thermal Free Energies -2393.402986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0380 2.0469 0.0001 3.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1826 -125.4799 -134.8176 -6.2866 -0.0008 0.0002

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