GENERAL INFO

Title: 000026201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1048.61396596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1191 2.8476 0.2663 3.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2184 -92.7788 -96.2930 7.8444 -0.1327 -0.9264

JOB |

Energies

Energy Value Units
SCF Done: -1048.61395893 Eh
Zero-point correction 0.187875 Eh
Thermal correction to Energy 0.201102 Eh
Thermal correction to Enthalpy 0.202046 Eh
Thermal correction to Gibbs Free Energy 0.144887 Eh
Sum of electronic and zero-point Energies -1048.426084 Eh
Sum of electronic and thermal Energies -1048.412857 Eh
Sum of electronic and thermal Enthalpies -1048.411913 Eh
Sum of electronic and thermal Free Energies -1048.469072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4142 2.6142 0.0738 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5052 -90.2367 -96.1831 7.3821 -0.4634 -0.8406

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