GENERAL INFO

Title: 000299703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Br2N3O
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: -767.249723337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 6.0990 -0.2159 6.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4139 -127.7996 -132.0653 -2.8172 -13.5687 0.9974

JOB |

Energies

Energy Value Units
SCF Done: -767.249674119 Eh
Zero-point correction 0.216570 Eh
Thermal correction to Energy 0.234360 Eh
Thermal correction to Enthalpy 0.235304 Eh
Thermal correction to Gibbs Free Energy 0.165294 Eh
Sum of electronic and zero-point Energies -767.033104 Eh
Sum of electronic and thermal Energies -767.015314 Eh
Sum of electronic and thermal Enthalpies -767.014370 Eh
Sum of electronic and thermal Free Energies -767.084380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 -4.6133 -3.9800 6.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8958 -130.6175 -125.6426 -16.5788 5.1948 1.3392

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