GENERAL INFO

Title: 000190314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 2 O 4
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: -1409.23292452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4139 -4.2744 0.1385 9.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3104 -124.3863 -132.2276 22.7994 1.1487 1.1935

JOB |

Energies

Energy Value Units
SCF Done: -1409.23292103 Eh
Zero-point correction 0.226727 Eh
Thermal correction to Energy 0.244620 Eh
Thermal correction to Enthalpy 0.245564 Eh
Thermal correction to Gibbs Free Energy 0.178421 Eh
Sum of electronic and zero-point Energies -1409.006194 Eh
Sum of electronic and thermal Energies -1408.988301 Eh
Sum of electronic and thermal Enthalpies -1408.987357 Eh
Sum of electronic and thermal Free Energies -1409.054500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5602 3.9716 -0.1688 9.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5757 -123.8106 -132.1206 -23.7945 -1.2202 1.9682

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