GENERAL INFO

Title: 000063918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 Cl 3 N 3 O 1
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: -2656.20321358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3350 -1.5120 -1.1435 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8595 -221.4696 -199.1149 -16.5269 4.1882 4.3199

JOB |

Energies

Energy Value Units
SCF Done: -2656.20317797 Eh
Zero-point correction 0.354367 Eh
Thermal correction to Energy 0.382766 Eh
Thermal correction to Enthalpy 0.383710 Eh
Thermal correction to Gibbs Free Energy 0.290783 Eh
Sum of electronic and zero-point Energies -2655.848811 Eh
Sum of electronic and thermal Energies -2655.820412 Eh
Sum of electronic and thermal Enthalpies -2655.819468 Eh
Sum of electronic and thermal Free Energies -2655.912395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5350 -1.7342 0.6424 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2414 -212.7944 -203.6267 13.7904 9.8531 -9.0487

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