GENERAL INFO

Title: 000289036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrN3O3
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: -980.809342253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4935 8.6286 -1.6760 9.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8564 -149.3001 -139.2789 -9.0001 8.7275 2.2001

JOB |

Energies

Energy Value Units
SCF Done: -980.809443386 Eh
Zero-point correction 0.246861 Eh
Thermal correction to Energy 0.265934 Eh
Thermal correction to Enthalpy 0.266879 Eh
Thermal correction to Gibbs Free Energy 0.197996 Eh
Sum of electronic and zero-point Energies -980.562583 Eh
Sum of electronic and thermal Energies -980.543509 Eh
Sum of electronic and thermal Enthalpies -980.542565 Eh
Sum of electronic and thermal Free Energies -980.611447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6041 9.3202 -0.1905 9.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9790 -142.1278 -141.1953 -20.1911 5.4345 0.9027

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