GENERAL INFO

Title: 000023053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16329
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: -822.668061212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0042 -1.7750 0.0001 5.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6230 -59.1972 -66.8560 -1.0610 0.0011 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -822.668094136 Eh
Zero-point correction 0.114619 Eh
Thermal correction to Energy 0.123849 Eh
Thermal correction to Enthalpy 0.124793 Eh
Thermal correction to Gibbs Free Energy 0.079735 Eh
Sum of electronic and zero-point Energies -822.553475 Eh
Sum of electronic and thermal Energies -822.544245 Eh
Sum of electronic and thermal Enthalpies -822.543301 Eh
Sum of electronic and thermal Free Energies -822.588359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1350 -4.2858 -0.0001 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9499 -69.3386 -66.8572 -2.9034 -0.0008 -0.0005

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