GENERAL INFO

Title: 000245495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO2
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: -527.578746093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9079 1.3110 0.1799 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2988 -78.0502 -83.2274 -4.9533 -4.5515 0.4226

JOB |

Energies

Energy Value Units
SCF Done: -527.578736680 Eh
Zero-point correction 0.145929 Eh
Thermal correction to Energy 0.158130 Eh
Thermal correction to Enthalpy 0.159074 Eh
Thermal correction to Gibbs Free Energy 0.105746 Eh
Sum of electronic and zero-point Energies -527.432808 Eh
Sum of electronic and thermal Energies -527.420606 Eh
Sum of electronic and thermal Enthalpies -527.419662 Eh
Sum of electronic and thermal Free Energies -527.472991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1507 -0.0080 0.5295 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9863 -78.7167 -83.1473 -4.6869 0.2542 2.0460

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