GENERAL INFO

Title: 000170062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Br 5 O 1
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: -640.872423836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2485 -0.0162 -1.4968 2.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9390 -146.8658 -160.0844 0.0065 -0.9430 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -640.872422887 Eh
Zero-point correction 0.157920 Eh
Thermal correction to Energy 0.177613 Eh
Thermal correction to Enthalpy 0.178557 Eh
Thermal correction to Gibbs Free Energy 0.101749 Eh
Sum of electronic and zero-point Energies -640.714503 Eh
Sum of electronic and thermal Energies -640.694810 Eh
Sum of electronic and thermal Enthalpies -640.693866 Eh
Sum of electronic and thermal Free Energies -640.770674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2291 0.0023 1.5259 2.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4145 -146.8660 -159.9669 -0.0184 -1.6062 0.0610

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