GENERAL INFO

Title: 000289797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9BrF3NO4
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: -1282.10552137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6659 -2.5402 -0.0531 4.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1958 -157.8586 -148.5981 2.3929 -6.8073 1.3988

JOB |

Energies

Energy Value Units
SCF Done: -1282.10549053 Eh
Zero-point correction 0.218097 Eh
Thermal correction to Energy 0.239690 Eh
Thermal correction to Enthalpy 0.240634 Eh
Thermal correction to Gibbs Free Energy 0.163875 Eh
Sum of electronic and zero-point Energies -1281.887394 Eh
Sum of electronic and thermal Energies -1281.865801 Eh
Sum of electronic and thermal Enthalpies -1281.864857 Eh
Sum of electronic and thermal Free Energies -1281.941615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9586 -1.7823 1.0239 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2447 -156.7273 -151.3545 1.8521 -8.1102 3.7475

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