GENERAL INFO

Title: 000292606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4Br3NO2
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: -361.657219812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9556 -3.3804 0.8200 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9985 -79.8884 -80.0757 -7.6470 1.3390 -2.6361

JOB |

Energies

Energy Value Units
SCF Done: -361.657165303 Eh
Zero-point correction 0.074561 Eh
Thermal correction to Energy 0.085497 Eh
Thermal correction to Enthalpy 0.086441 Eh
Thermal correction to Gibbs Free Energy 0.034945 Eh
Sum of electronic and zero-point Energies -361.582604 Eh
Sum of electronic and thermal Energies -361.571669 Eh
Sum of electronic and thermal Enthalpies -361.570724 Eh
Sum of electronic and thermal Free Energies -361.622221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7010 3.6083 -0.1138 3.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8846 -79.0791 -81.7285 9.7517 0.1913 -4.6005

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