GENERAL INFO

Title: 000278841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5BrF3NO
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: -826.046586777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 5.1621 -0.0003 5.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1952 -100.8503 -103.0750 -6.1288 0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -826.046586246 Eh
Zero-point correction 0.130368 Eh
Thermal correction to Energy 0.143005 Eh
Thermal correction to Enthalpy 0.143949 Eh
Thermal correction to Gibbs Free Energy 0.089952 Eh
Sum of electronic and zero-point Energies -825.916218 Eh
Sum of electronic and thermal Energies -825.903581 Eh
Sum of electronic and thermal Enthalpies -825.902637 Eh
Sum of electronic and thermal Free Energies -825.956634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 -5.1618 -0.0003 5.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2417 -101.0076 -103.0749 -1.4646 0.0000 0.0010

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