GENERAL INFO

Title: 000063626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 Cl 2 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: -2401.12446434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 -5.2011 3.3644 6.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5342 -251.8317 -207.4027 -13.8977 -0.6737 -2.4079

JOB |

Energies

Energy Value Units
SCF Done: -2401.12442020 Eh
Zero-point correction 0.365229 Eh
Thermal correction to Energy 0.394994 Eh
Thermal correction to Enthalpy 0.395938 Eh
Thermal correction to Gibbs Free Energy 0.299868 Eh
Sum of electronic and zero-point Energies -2400.759191 Eh
Sum of electronic and thermal Energies -2400.729426 Eh
Sum of electronic and thermal Enthalpies -2400.728482 Eh
Sum of electronic and thermal Free Energies -2400.824552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7878 -5.7013 -2.2898 6.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2499 -243.1281 -209.2669 18.2930 -4.5247 11.3961

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