GENERAL INFO

Title: 000158445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Br 2 F 4 N 3 O 4
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: -1427.18908548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3242 0.1530 1.3178 5.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8511 -183.0037 -170.6558 0.2537 4.4766 11.2387

JOB |

Energies

Energy Value Units
SCF Done: -1427.18909302 Eh
Zero-point correction 0.198395 Eh
Thermal correction to Energy 0.223175 Eh
Thermal correction to Enthalpy 0.224119 Eh
Thermal correction to Gibbs Free Energy 0.141242 Eh
Sum of electronic and zero-point Energies -1426.990698 Eh
Sum of electronic and thermal Energies -1426.965919 Eh
Sum of electronic and thermal Enthalpies -1426.964974 Eh
Sum of electronic and thermal Free Energies -1427.047851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2507 0.3084 1.5652 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7652 -178.5599 -175.3652 3.0471 -3.8397 -12.2613

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