GENERAL INFO

Title: 000289967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO7
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: -1542.50726356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0247 0.5099 -0.1685 4.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4188 -123.8663 -138.1301 9.4518 -10.7251 4.3204

JOB |

Energies

Energy Value Units
SCF Done: -1542.50724483 Eh
Zero-point correction 0.237994 Eh
Thermal correction to Energy 0.259595 Eh
Thermal correction to Enthalpy 0.260539 Eh
Thermal correction to Gibbs Free Energy 0.181552 Eh
Sum of electronic and zero-point Energies -1542.269251 Eh
Sum of electronic and thermal Energies -1542.247650 Eh
Sum of electronic and thermal Enthalpies -1542.246706 Eh
Sum of electronic and thermal Free Energies -1542.325693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0097 -0.6167 0.1619 4.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4720 -124.3422 -138.1250 -9.2574 11.0092 4.6492

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