GENERAL INFO

Title: 000072168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Br 1 Cl 1 N 6 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: -1952.14354157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0201 -0.0005 -0.8929 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1825 -213.1127 -202.1908 -4.7789 -18.2020 -9.7813

JOB |

Energies

Energy Value Units
SCF Done: -1952.14341163 Eh
Zero-point correction 0.403293 Eh
Thermal correction to Energy 0.434179 Eh
Thermal correction to Enthalpy 0.435123 Eh
Thermal correction to Gibbs Free Energy 0.335579 Eh
Sum of electronic and zero-point Energies -1951.740119 Eh
Sum of electronic and thermal Energies -1951.709233 Eh
Sum of electronic and thermal Enthalpies -1951.708288 Eh
Sum of electronic and thermal Free Energies -1951.807832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0182 -0.2980 -0.8458 5.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1846 -202.0124 -212.6624 4.8384 -17.2767 -12.4232

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