GENERAL INFO

Title: 000209327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1049.75454064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6355 0.9601 -0.2176 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9486 -94.2795 -96.9853 -1.4989 -1.4815 -3.4284

JOB |

Energies

Energy Value Units
SCF Done: -1049.75451065 Eh
Zero-point correction 0.209818 Eh
Thermal correction to Energy 0.224190 Eh
Thermal correction to Enthalpy 0.225135 Eh
Thermal correction to Gibbs Free Energy 0.166782 Eh
Sum of electronic and zero-point Energies -1049.544693 Eh
Sum of electronic and thermal Energies -1049.530320 Eh
Sum of electronic and thermal Enthalpies -1049.529376 Eh
Sum of electronic and thermal Free Energies -1049.587729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6638 0.9212 0.1697 1.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7948 -94.0724 -97.4107 2.6283 -2.0540 3.1076

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