GENERAL INFO

Title: 000226816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6BrNO2
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: -336.015592693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6011 1.1948 0.9727 3.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1903 -53.4480 -52.9932 -2.7028 0.3412 -0.0460

JOB |

Energies

Energy Value Units
SCF Done: -336.015581232 Eh
Zero-point correction 0.094071 Eh
Thermal correction to Energy 0.102226 Eh
Thermal correction to Enthalpy 0.103170 Eh
Thermal correction to Gibbs Free Energy 0.059379 Eh
Sum of electronic and zero-point Energies -335.921510 Eh
Sum of electronic and thermal Energies -335.913356 Eh
Sum of electronic and thermal Enthalpies -335.912412 Eh
Sum of electronic and thermal Free Energies -335.956202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5483 -3.7347 -1.0457 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7042 -54.2193 -52.9643 -5.6422 -1.2126 0.3068

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