GENERAL INFO

Title: 000148257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2
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: -877.975592059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3268 1.5191 -2.3892 2.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5484 -73.0300 -73.4471 -6.1422 -8.1092 -2.1907

JOB |

Energies

Energy Value Units
SCF Done: -877.975575977 Eh
Zero-point correction 0.134570 Eh
Thermal correction to Energy 0.143305 Eh
Thermal correction to Enthalpy 0.144249 Eh
Thermal correction to Gibbs Free Energy 0.099545 Eh
Sum of electronic and zero-point Energies -877.841006 Eh
Sum of electronic and thermal Energies -877.832271 Eh
Sum of electronic and thermal Enthalpies -877.831327 Eh
Sum of electronic and thermal Free Energies -877.876031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4193 -1.2581 2.5224 2.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1337 -71.2299 -72.0716 8.6014 7.1195 -0.2818

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