GENERAL INFO

Title: 000282603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br3ClN
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: -1052.51113746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 3.0526 0.0007 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9169 -135.9563 -141.3111 -3.9555 -0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1052.51116652 Eh
Zero-point correction 0.138638 Eh
Thermal correction to Energy 0.154278 Eh
Thermal correction to Enthalpy 0.155223 Eh
Thermal correction to Gibbs Free Energy 0.092025 Eh
Sum of electronic and zero-point Energies -1052.372528 Eh
Sum of electronic and thermal Energies -1052.356888 Eh
Sum of electronic and thermal Enthalpies -1052.355944 Eh
Sum of electronic and thermal Free Energies -1052.419142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7058 -3.0770 0.0000 3.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5640 -137.1396 -141.3116 4.8681 0.0000 -0.0003

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