GENERAL INFO

Title: 000261760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br3N
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: -594.335779747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9497 -0.9826 0.0111 1.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2441 -105.8177 -132.1157 1.8752 0.0042 -0.3650

JOB |

Energies

Energy Value Units
SCF Done: -594.335773698 Eh
Zero-point correction 0.170736 Eh
Thermal correction to Energy 0.186223 Eh
Thermal correction to Enthalpy 0.187167 Eh
Thermal correction to Gibbs Free Energy 0.124975 Eh
Sum of electronic and zero-point Energies -594.165038 Eh
Sum of electronic and thermal Energies -594.149551 Eh
Sum of electronic and thermal Enthalpies -594.148607 Eh
Sum of electronic and thermal Free Energies -594.210799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9304 1.0011 -0.0014 1.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2432 -105.9840 -132.1208 2.2120 -0.0009 -0.0120

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