GENERAL INFO

Title: 000173604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 F 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: -457.038077151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 -3.2114 0.0000 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9313 -59.2343 -67.3284 -7.1055 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -457.038121932 Eh
Zero-point correction 0.089139 Eh
Thermal correction to Energy 0.097905 Eh
Thermal correction to Enthalpy 0.098849 Eh
Thermal correction to Gibbs Free Energy 0.053832 Eh
Sum of electronic and zero-point Energies -456.948982 Eh
Sum of electronic and thermal Energies -456.940217 Eh
Sum of electronic and thermal Enthalpies -456.939273 Eh
Sum of electronic and thermal Free Energies -456.984290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1467 3.0087 0.0000 3.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0312 -66.2237 -67.3290 -14.9789 -0.0005 0.0002

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