GENERAL INFO

Title: 000179065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -776.305874041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3514 1.9988 -2.2264 3.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4546 -103.3250 -107.4878 -12.6251 11.2068 5.4501

JOB |

Energies

Energy Value Units
SCF Done: -776.305899447 Eh
Zero-point correction 0.183825 Eh
Thermal correction to Energy 0.199504 Eh
Thermal correction to Enthalpy 0.200448 Eh
Thermal correction to Gibbs Free Energy 0.138172 Eh
Sum of electronic and zero-point Energies -776.122074 Eh
Sum of electronic and thermal Energies -776.106395 Eh
Sum of electronic and thermal Enthalpies -776.105451 Eh
Sum of electronic and thermal Free Energies -776.167727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3130 -2.4825 1.6995 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4700 -102.3740 -105.5049 14.8971 -7.9920 5.1546

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