GENERAL INFO

Title: 000056232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 2 O 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: -1258.07769655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8649 -2.2866 -0.1625 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0616 -104.9728 -123.2434 6.1127 0.5010 1.3491

JOB |

Energies

Energy Value Units
SCF Done: -1258.07772892 Eh
Zero-point correction 0.214027 Eh
Thermal correction to Energy 0.230141 Eh
Thermal correction to Enthalpy 0.231085 Eh
Thermal correction to Gibbs Free Energy 0.170362 Eh
Sum of electronic and zero-point Energies -1257.863702 Eh
Sum of electronic and thermal Energies -1257.847588 Eh
Sum of electronic and thermal Enthalpies -1257.846644 Eh
Sum of electronic and thermal Free Energies -1257.907367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8229 2.3261 -0.0018 2.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6525 -104.4574 -123.3426 5.7646 -0.0108 -0.0090

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