GENERAL INFO

Title: 000186763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 3
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: -1085.49848606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1694 0.6305 0.0001 4.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2775 -90.9844 -103.7983 3.5127 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1085.49852360 Eh
Zero-point correction 0.174371 Eh
Thermal correction to Energy 0.186352 Eh
Thermal correction to Enthalpy 0.187296 Eh
Thermal correction to Gibbs Free Energy 0.135070 Eh
Sum of electronic and zero-point Energies -1085.324153 Eh
Sum of electronic and thermal Energies -1085.312172 Eh
Sum of electronic and thermal Enthalpies -1085.311228 Eh
Sum of electronic and thermal Free Energies -1085.363453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1354 -0.8242 0.0001 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0164 -90.7934 -103.7988 3.6249 -0.0003 0.0003

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