GENERAL INFO

Title: 000057688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 1 N 4 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: -1787.35749654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2404 -3.2391 1.2179 6.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0390 -190.0470 -183.7532 -34.8340 2.8816 -1.3825

JOB |

Energies

Energy Value Units
SCF Done: -1787.35750760 Eh
Zero-point correction 0.322373 Eh
Thermal correction to Energy 0.348428 Eh
Thermal correction to Enthalpy 0.349372 Eh
Thermal correction to Gibbs Free Energy 0.260746 Eh
Sum of electronic and zero-point Energies -1787.035134 Eh
Sum of electronic and thermal Energies -1787.009080 Eh
Sum of electronic and thermal Enthalpies -1787.008136 Eh
Sum of electronic and thermal Free Energies -1787.096762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3113 3.1714 1.0826 6.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6883 -192.0816 -183.8819 -33.9184 -1.2965 1.3553

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