GENERAL INFO

Title: 000281551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13BrN2O3
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: -1155.13984095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5608 -1.6725 -0.9571 3.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5713 -173.5201 -166.8883 -1.6131 -0.0327 2.3435

JOB |

Energies

Energy Value Units
SCF Done: -1155.13983380 Eh
Zero-point correction 0.288284 Eh
Thermal correction to Energy 0.309937 Eh
Thermal correction to Enthalpy 0.310881 Eh
Thermal correction to Gibbs Free Energy 0.233946 Eh
Sum of electronic and zero-point Energies -1154.851550 Eh
Sum of electronic and thermal Energies -1154.829897 Eh
Sum of electronic and thermal Enthalpies -1154.828953 Eh
Sum of electronic and thermal Free Energies -1154.905888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2594 2.2347 0.4207 3.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7478 -173.4343 -168.6246 -6.3683 1.0581 3.3162

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