GENERAL INFO

Title: 000263890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrNO3
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: -488.574842602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5384 -4.0274 -0.0005 4.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9498 -75.3249 -66.6358 7.2883 0.0396 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -488.574851125 Eh
Zero-point correction 0.132401 Eh
Thermal correction to Energy 0.144272 Eh
Thermal correction to Enthalpy 0.145216 Eh
Thermal correction to Gibbs Free Energy 0.091015 Eh
Sum of electronic and zero-point Energies -488.442450 Eh
Sum of electronic and thermal Energies -488.430579 Eh
Sum of electronic and thermal Enthalpies -488.429635 Eh
Sum of electronic and thermal Free Energies -488.483836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1864 -4.2287 -0.0020 4.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7682 -75.2253 -66.6354 12.7904 -0.0027 -0.0040

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