GENERAL INFO

Title: 000126645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 1 F 1 N 3 O 1
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: -737.082036590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0865 7.1284 -0.1420 8.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3439 -92.3741 -98.7542 24.8242 13.7084 3.7294

JOB |

Energies

Energy Value Units
SCF Done: -737.082026046 Eh
Zero-point correction 0.156603 Eh
Thermal correction to Energy 0.170761 Eh
Thermal correction to Enthalpy 0.171705 Eh
Thermal correction to Gibbs Free Energy 0.113850 Eh
Sum of electronic and zero-point Energies -736.925423 Eh
Sum of electronic and thermal Energies -736.911265 Eh
Sum of electronic and thermal Enthalpies -736.910321 Eh
Sum of electronic and thermal Free Energies -736.968176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3856 5.4574 2.4802 8.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1915 -75.6037 -100.6724 -15.3446 4.8249 -0.9192

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