GENERAL INFO

Title: 000254899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Br5N
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: -657.911034237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7178 2.4484 0.0008 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7069 -160.6371 -157.6786 -3.5341 -0.0025 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -657.911042788 Eh
Zero-point correction 0.155821 Eh
Thermal correction to Energy 0.174304 Eh
Thermal correction to Enthalpy 0.175248 Eh
Thermal correction to Gibbs Free Energy 0.104094 Eh
Sum of electronic and zero-point Energies -657.755222 Eh
Sum of electronic and thermal Energies -657.736739 Eh
Sum of electronic and thermal Enthalpies -657.735794 Eh
Sum of electronic and thermal Free Energies -657.806949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3168 3.1003 0.0008 5.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6117 -156.9847 -157.6781 -10.4230 -0.0048 -0.0073

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