GENERAL INFO

Title: 000244556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO3
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: -602.631079649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0239 2.3623 -1.7661 4.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6934 -77.4270 -87.5233 -8.0831 6.5042 -1.9068

JOB |

Energies

Energy Value Units
SCF Done: -602.631134454 Eh
Zero-point correction 0.149760 Eh
Thermal correction to Energy 0.162303 Eh
Thermal correction to Enthalpy 0.163247 Eh
Thermal correction to Gibbs Free Energy 0.108308 Eh
Sum of electronic and zero-point Energies -602.481375 Eh
Sum of electronic and thermal Energies -602.468832 Eh
Sum of electronic and thermal Enthalpies -602.467888 Eh
Sum of electronic and thermal Free Energies -602.522826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 2.6415 1.9060 4.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7295 -83.0717 -78.8833 -1.9750 -4.9029 5.1764

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