GENERAL INFO

Title: 000176579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Br 1 N 2 O 4
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: -1116.10727955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1787 -1.6171 -0.2310 4.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4782 -141.9716 -147.9579 -5.9051 2.5984 -10.9846

JOB |

Energies

Energy Value Units
SCF Done: -1116.10731456 Eh
Zero-point correction 0.271027 Eh
Thermal correction to Energy 0.292908 Eh
Thermal correction to Enthalpy 0.293853 Eh
Thermal correction to Gibbs Free Energy 0.216504 Eh
Sum of electronic and zero-point Energies -1115.836288 Eh
Sum of electronic and thermal Energies -1115.814406 Eh
Sum of electronic and thermal Enthalpies -1115.813462 Eh
Sum of electronic and thermal Free Energies -1115.890810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7429 4.1082 0.4631 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9315 -142.2054 -151.6047 -13.9163 5.4942 -7.0959

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