GENERAL INFO

Title: 000104088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 F 1 N 2 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: -1099.84313200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6496 2.6590 3.3483 5.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5861 -167.9563 -138.0347 -7.8066 -1.2549 1.9651

JOB |

Energies

Energy Value Units
SCF Done: -1099.84308656 Eh
Zero-point correction 0.224843 Eh
Thermal correction to Energy 0.245119 Eh
Thermal correction to Enthalpy 0.246063 Eh
Thermal correction to Gibbs Free Energy 0.171068 Eh
Sum of electronic and zero-point Energies -1099.618244 Eh
Sum of electronic and thermal Energies -1099.597968 Eh
Sum of electronic and thermal Enthalpies -1099.597024 Eh
Sum of electronic and thermal Free Energies -1099.672019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2776 -3.4886 3.3913 5.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5630 -153.0788 -137.5976 -23.1247 4.4071 0.3500

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