GENERAL INFO

Title: 000073722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1
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: -822.660724629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4408 -2.4289 2.7372 3.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3447 -60.2959 -66.6727 0.9226 11.3467 3.5003

JOB |

Energies

Energy Value Units
SCF Done: -822.660749993 Eh
Zero-point correction 0.115105 Eh
Thermal correction to Energy 0.123157 Eh
Thermal correction to Enthalpy 0.124101 Eh
Thermal correction to Gibbs Free Energy 0.081429 Eh
Sum of electronic and zero-point Energies -822.545645 Eh
Sum of electronic and thermal Energies -822.537593 Eh
Sum of electronic and thermal Enthalpies -822.536649 Eh
Sum of electronic and thermal Free Energies -822.579320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8780 2.5343 2.8767 3.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1837 -59.3527 -67.8472 -2.5753 -12.0485 -4.9438

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