GENERAL INFO

Title: 000055264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Cl 1 N 3 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: -1809.46385175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2142 4.7566 -0.0505 5.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3211 -184.1440 -187.7611 -7.4039 -4.6609 5.8513

JOB |

Energies

Energy Value Units
SCF Done: -1809.46387364 Eh
Zero-point correction 0.340623 Eh
Thermal correction to Energy 0.367439 Eh
Thermal correction to Enthalpy 0.368384 Eh
Thermal correction to Gibbs Free Energy 0.279345 Eh
Sum of electronic and zero-point Energies -1809.123251 Eh
Sum of electronic and thermal Energies -1809.096434 Eh
Sum of electronic and thermal Enthalpies -1809.095490 Eh
Sum of electronic and thermal Free Energies -1809.184529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0228 4.8754 0.2218 5.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5764 -185.4238 -188.2198 4.6272 -5.1769 -5.9998

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