GENERAL INFO

Title: 000039440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26282
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: -934.451086861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4047 1.1039 -1.5202 6.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2509 -75.7228 -72.8876 1.4847 0.4519 -8.8505

JOB |

Energies

Energy Value Units
SCF Done: -934.451100065 Eh
Zero-point correction 0.171235 Eh
Thermal correction to Energy 0.183300 Eh
Thermal correction to Enthalpy 0.184244 Eh
Thermal correction to Gibbs Free Energy 0.131691 Eh
Sum of electronic and zero-point Energies -934.279865 Eh
Sum of electronic and thermal Energies -934.267800 Eh
Sum of electronic and thermal Enthalpies -934.266856 Eh
Sum of electronic and thermal Free Energies -934.319409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4315 1.7848 -0.0722 6.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4084 -65.1618 -83.2484 -0.3266 0.3302 -1.2473

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