GENERAL INFO

Title: 000022554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 N 1 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: -1852.64464759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5098 3.2959 0.5551 5.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4836 -131.6042 -142.9031 -11.6946 -2.6136 3.5774

JOB |

Energies

Energy Value Units
SCF Done: -1852.64467810 Eh
Zero-point correction 0.230431 Eh
Thermal correction to Energy 0.250527 Eh
Thermal correction to Enthalpy 0.251471 Eh
Thermal correction to Gibbs Free Energy 0.178384 Eh
Sum of electronic and zero-point Energies -1852.414247 Eh
Sum of electronic and thermal Energies -1852.394151 Eh
Sum of electronic and thermal Enthalpies -1852.393207 Eh
Sum of electronic and thermal Free Energies -1852.466294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0158 3.9119 -0.2962 5.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5483 -129.4045 -143.3071 12.7102 -1.4413 -2.8371

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