GENERAL INFO

Title: 000228808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142079
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: -413.382750650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0038 -1.0723 1.9694 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0881 -55.2815 -64.3564 -1.2232 -2.4806 -1.2622

JOB |

Energies

Energy Value Units
SCF Done: -413.382763909 Eh
Zero-point correction 0.127281 Eh
Thermal correction to Energy 0.137951 Eh
Thermal correction to Enthalpy 0.138895 Eh
Thermal correction to Gibbs Free Energy 0.088711 Eh
Sum of electronic and zero-point Energies -413.255483 Eh
Sum of electronic and thermal Energies -413.244813 Eh
Sum of electronic and thermal Enthalpies -413.243869 Eh
Sum of electronic and thermal Free Energies -413.294053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0890 -1.3040 -1.6764 3.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5193 -55.1237 -65.1217 -0.2769 -4.4593 0.6427

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