GENERAL INFO

Title: 000238648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20BrNO3
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: -1218.77139547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2056 -1.4266 -0.5189 4.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3336 -165.9611 -169.1125 6.9979 4.2579 4.9870

JOB |

Energies

Energy Value Units
SCF Done: -1218.77135570 Eh
Zero-point correction 0.375453 Eh
Thermal correction to Energy 0.401325 Eh
Thermal correction to Enthalpy 0.402269 Eh
Thermal correction to Gibbs Free Energy 0.316079 Eh
Sum of electronic and zero-point Energies -1218.395902 Eh
Sum of electronic and thermal Energies -1218.370031 Eh
Sum of electronic and thermal Enthalpies -1218.369087 Eh
Sum of electronic and thermal Free Energies -1218.455277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2514 -1.1795 0.7314 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4681 -167.8464 -166.5070 -3.6632 3.9431 -5.5401

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