GENERAL INFO

Title: 000063924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 Cl 1 N 4 O 3
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: -1941.74235276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 0.4838 2.1282 2.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8447 -197.3032 -193.4206 -16.0961 5.2407 13.9704

JOB |

Energies

Energy Value Units
SCF Done: -1941.74229696 Eh
Zero-point correction 0.374774 Eh
Thermal correction to Energy 0.403231 Eh
Thermal correction to Enthalpy 0.404175 Eh
Thermal correction to Gibbs Free Energy 0.311451 Eh
Sum of electronic and zero-point Energies -1941.367523 Eh
Sum of electronic and thermal Energies -1941.339066 Eh
Sum of electronic and thermal Enthalpies -1941.338122 Eh
Sum of electronic and thermal Free Energies -1941.430846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4806 1.3077 -1.7892 2.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7811 -185.4539 -205.0009 10.0952 12.9518 -10.7469

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