GENERAL INFO

Title: 000158442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 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: -1414.42307976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7773 -1.6745 -2.9157 5.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2892 -174.7068 -150.7823 -1.2206 -1.7052 -2.1722

JOB |

Energies

Energy Value Units
SCF Done: -1414.42319125 Eh
Zero-point correction 0.208288 Eh
Thermal correction to Energy 0.231871 Eh
Thermal correction to Enthalpy 0.232816 Eh
Thermal correction to Gibbs Free Energy 0.153261 Eh
Sum of electronic and zero-point Energies -1414.214903 Eh
Sum of electronic and thermal Energies -1414.191320 Eh
Sum of electronic and thermal Enthalpies -1414.190376 Eh
Sum of electronic and thermal Free Energies -1414.269931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0546 3.2473 -2.3874 5.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2315 -174.1292 -150.1482 -0.1025 0.4275 -5.3966

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