GENERAL INFO

Title: 000009879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8012
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: -1258.07916296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7786 -1.0107 -0.0193 1.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8285 -107.5509 -122.9017 -1.9281 -0.1494 0.1597

JOB |

Energies

Energy Value Units
SCF Done: -1258.07921142 Eh
Zero-point correction 0.213698 Eh
Thermal correction to Energy 0.230037 Eh
Thermal correction to Enthalpy 0.230981 Eh
Thermal correction to Gibbs Free Energy 0.167818 Eh
Sum of electronic and zero-point Energies -1257.865513 Eh
Sum of electronic and thermal Energies -1257.849174 Eh
Sum of electronic and thermal Enthalpies -1257.848230 Eh
Sum of electronic and thermal Free Energies -1257.911394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 0.9234 -0.0022 1.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7721 -108.0601 -122.9027 3.4636 0.0897 -0.1582

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