GENERAL INFO

Title: 000043188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 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: -2237.97179294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3632 3.0054 1.4008 4.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8276 -204.5080 -202.4927 16.4299 6.2769 -1.9705

JOB |

Energies

Energy Value Units
SCF Done: -2237.97169869 Eh
Zero-point correction 0.375637 Eh
Thermal correction to Energy 0.404816 Eh
Thermal correction to Enthalpy 0.405760 Eh
Thermal correction to Gibbs Free Energy 0.310219 Eh
Sum of electronic and zero-point Energies -2237.596062 Eh
Sum of electronic and thermal Energies -2237.566882 Eh
Sum of electronic and thermal Enthalpies -2237.565938 Eh
Sum of electronic and thermal Free Energies -2237.661479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3642 -2.7020 -1.9206 4.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6027 -203.1597 -202.1509 14.4652 11.2557 -1.2304

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