GENERAL INFO

Title: 000244726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O
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: -583.770957910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5040 -0.0501 0.2551 2.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6799 -92.3142 -98.4782 -3.8930 -4.6891 3.1169

JOB |

Energies

Energy Value Units
SCF Done: -583.770968383 Eh
Zero-point correction 0.169228 Eh
Thermal correction to Energy 0.181523 Eh
Thermal correction to Enthalpy 0.182467 Eh
Thermal correction to Gibbs Free Energy 0.127948 Eh
Sum of electronic and zero-point Energies -583.601741 Eh
Sum of electronic and thermal Energies -583.589445 Eh
Sum of electronic and thermal Enthalpies -583.588501 Eh
Sum of electronic and thermal Free Energies -583.643021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2528 -0.8812 -0.6956 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3113 -90.7281 -98.5218 8.1714 -0.1940 -4.4119

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