GENERAL INFO

Title: 000228809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrNO2
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: -413.389699822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1832 0.4098 0.1320 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0868 -61.7151 -63.6106 -3.3336 -5.0874 -2.4600

JOB |

Energies

Energy Value Units
SCF Done: -413.389702053 Eh
Zero-point correction 0.127580 Eh
Thermal correction to Energy 0.138109 Eh
Thermal correction to Enthalpy 0.139053 Eh
Thermal correction to Gibbs Free Energy 0.089056 Eh
Sum of electronic and zero-point Energies -413.262122 Eh
Sum of electronic and thermal Energies -413.251593 Eh
Sum of electronic and thermal Enthalpies -413.250649 Eh
Sum of electronic and thermal Free Energies -413.300646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2088 -0.0703 0.2624 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9450 -62.1387 -60.3760 5.7123 -2.5100 0.8707

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