GENERAL INFO

Title: 000153616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98132
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: -1085.48785023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1931 -4.0104 -0.1346 4.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5469 -87.0261 -103.7277 12.6824 0.5892 0.3921

JOB |

Energies

Energy Value Units
SCF Done: -1085.48783368 Eh
Zero-point correction 0.174066 Eh
Thermal correction to Energy 0.186153 Eh
Thermal correction to Enthalpy 0.187097 Eh
Thermal correction to Gibbs Free Energy 0.134018 Eh
Sum of electronic and zero-point Energies -1085.313767 Eh
Sum of electronic and thermal Energies -1085.301681 Eh
Sum of electronic and thermal Enthalpies -1085.300737 Eh
Sum of electronic and thermal Free Energies -1085.353815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8477 4.1828 0.0005 4.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9335 -83.9434 -103.7319 9.0905 0.0133 0.0068

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