GENERAL INFO

Title: 000282646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br3NO
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: -668.309444443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 -1.5562 -0.0001 2.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5676 -126.3407 -135.0572 -13.8153 -0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -668.309445475 Eh
Zero-point correction 0.153636 Eh
Thermal correction to Energy 0.168978 Eh
Thermal correction to Enthalpy 0.169922 Eh
Thermal correction to Gibbs Free Energy 0.107769 Eh
Sum of electronic and zero-point Energies -668.155809 Eh
Sum of electronic and thermal Energies -668.140468 Eh
Sum of electronic and thermal Enthalpies -668.139523 Eh
Sum of electronic and thermal Free Energies -668.201677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 -1.5543 0.0001 2.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2103 -127.5425 -135.0572 15.2211 -0.0002 0.0009

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