GENERAL INFO

Title: 000073865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 F 1 N 1 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: -743.078237788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0161 0.4618 1.8235 2.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6303 -101.2212 -108.0209 21.6947 -7.0210 -2.3657

JOB |

Energies

Energy Value Units
SCF Done: -743.078228436 Eh
Zero-point correction 0.185939 Eh
Thermal correction to Energy 0.200517 Eh
Thermal correction to Enthalpy 0.201461 Eh
Thermal correction to Gibbs Free Energy 0.142314 Eh
Sum of electronic and zero-point Energies -742.892289 Eh
Sum of electronic and thermal Energies -742.877711 Eh
Sum of electronic and thermal Enthalpies -742.876767 Eh
Sum of electronic and thermal Free Energies -742.935915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9879 0.3200 -1.8689 2.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5452 -89.5798 -109.2459 -22.2518 -0.9498 -0.5306

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