GENERAL INFO

Title: 000175720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 5
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: -1314.85308859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 0.1568 0.0016 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8849 -104.4362 -110.8449 0.2698 -0.0006 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -1314.85308918 Eh
Zero-point correction 0.198763 Eh
Thermal correction to Energy 0.213410 Eh
Thermal correction to Enthalpy 0.214354 Eh
Thermal correction to Gibbs Free Energy 0.154666 Eh
Sum of electronic and zero-point Energies -1314.654326 Eh
Sum of electronic and thermal Energies -1314.639679 Eh
Sum of electronic and thermal Enthalpies -1314.638735 Eh
Sum of electronic and thermal Free Energies -1314.698423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3310 0.1552 -0.0011 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1255 -104.4344 -110.8450 -0.3606 0.0048 -0.0136

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