GENERAL INFO

Title: 000233842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO4
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: -1391.96239126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0871 5.1174 0.8773 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9264 -134.6914 -118.0978 -11.8050 -9.8984 -1.8741

JOB |

Energies

Energy Value Units
SCF Done: -1391.96239133 Eh
Zero-point correction 0.215560 Eh
Thermal correction to Energy 0.233866 Eh
Thermal correction to Enthalpy 0.234810 Eh
Thermal correction to Gibbs Free Energy 0.165861 Eh
Sum of electronic and zero-point Energies -1391.746831 Eh
Sum of electronic and thermal Energies -1391.728525 Eh
Sum of electronic and thermal Enthalpies -1391.727581 Eh
Sum of electronic and thermal Free Energies -1391.796530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8283 4.2171 3.1913 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2641 -128.9122 -122.1936 -7.7956 -15.2356 -7.1182

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