GENERAL INFO

Title: 000074064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Br 1 N 2 O 2
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: -1041.98295984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5371 -0.3017 0.1417 1.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2639 -142.0843 -156.3565 -5.9444 0.7893 -4.2803

JOB |

Energies

Energy Value Units
SCF Done: -1041.98290951 Eh
Zero-point correction 0.279042 Eh
Thermal correction to Energy 0.298684 Eh
Thermal correction to Enthalpy 0.299628 Eh
Thermal correction to Gibbs Free Energy 0.229631 Eh
Sum of electronic and zero-point Energies -1041.703868 Eh
Sum of electronic and thermal Energies -1041.684226 Eh
Sum of electronic and thermal Enthalpies -1041.683282 Eh
Sum of electronic and thermal Free Energies -1041.753278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5681 0.0117 0.1308 1.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4307 -143.8617 -156.4435 -2.8347 -1.3360 3.8424

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