GENERAL INFO

Title: 000037398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -934.431575030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0761 0.0545 -0.1340 5.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6915 -74.6653 -77.7327 -4.6931 -4.4328 3.9731

JOB |

Energies

Energy Value Units
SCF Done: -934.431538160 Eh
Zero-point correction 0.169722 Eh
Thermal correction to Energy 0.181953 Eh
Thermal correction to Enthalpy 0.182897 Eh
Thermal correction to Gibbs Free Energy 0.129775 Eh
Sum of electronic and zero-point Energies -934.261816 Eh
Sum of electronic and thermal Energies -934.249585 Eh
Sum of electronic and thermal Enthalpies -934.248641 Eh
Sum of electronic and thermal Free Energies -934.301763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0785 -0.0301 0.0032 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7052 -71.9432 -80.5058 6.0243 -0.0154 -0.0012

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