GENERAL INFO

Title: 000279588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15BrN2O5
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: -1420.85923631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2574 4.2020 -0.1443 5.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8090 -191.0343 -201.2211 4.8442 -16.7750 4.6613

JOB |

Energies

Energy Value Units
SCF Done: -1420.85914910 Eh
Zero-point correction 0.336182 Eh
Thermal correction to Energy 0.361503 Eh
Thermal correction to Enthalpy 0.362447 Eh
Thermal correction to Gibbs Free Energy 0.278648 Eh
Sum of electronic and zero-point Energies -1420.522967 Eh
Sum of electronic and thermal Energies -1420.497646 Eh
Sum of electronic and thermal Enthalpies -1420.496702 Eh
Sum of electronic and thermal Free Energies -1420.580501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2814 -2.7476 -3.1579 5.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5435 -200.5775 -192.8524 -10.5531 3.1223 6.9037

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