GENERAL INFO

Title: 000230246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Br2NO
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: -313.007701360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 0.6326 0.2677 1.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2848 -75.3735 -66.1490 6.2605 0.8586 0.4455

JOB |

Energies

Energy Value Units
SCF Done: -313.007663374 Eh
Zero-point correction 0.110134 Eh
Thermal correction to Energy 0.119807 Eh
Thermal correction to Enthalpy 0.120751 Eh
Thermal correction to Gibbs Free Energy 0.070081 Eh
Sum of electronic and zero-point Energies -312.897530 Eh
Sum of electronic and thermal Energies -312.887856 Eh
Sum of electronic and thermal Enthalpies -312.886912 Eh
Sum of electronic and thermal Free Energies -312.937583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 0.5178 0.6194 1.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6193 -75.2902 -65.4393 5.9680 1.3622 1.0715

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