GENERAL INFO

Title: 000193048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116254
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: -934.426009012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5768 2.7654 -0.0220 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5905 -80.6047 -77.3847 -8.7430 -5.5843 0.1087

JOB |

Energies

Energy Value Units
SCF Done: -934.426013708 Eh
Zero-point correction 0.169613 Eh
Thermal correction to Energy 0.181898 Eh
Thermal correction to Enthalpy 0.182842 Eh
Thermal correction to Gibbs Free Energy 0.129886 Eh
Sum of electronic and zero-point Energies -934.256401 Eh
Sum of electronic and thermal Energies -934.244115 Eh
Sum of electronic and thermal Enthalpies -934.243171 Eh
Sum of electronic and thermal Free Energies -934.296128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4565 -2.6333 -1.3436 5.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0470 -79.3590 -78.5381 -8.6657 0.3400 -1.5055

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