GENERAL INFO

Title: 000075378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -458.224125572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9644 3.3063 0.0008 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0620 -63.4271 -69.3543 -9.0929 -0.0023 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -458.224107399 Eh
Zero-point correction 0.111788 Eh
Thermal correction to Energy 0.121258 Eh
Thermal correction to Enthalpy 0.122202 Eh
Thermal correction to Gibbs Free Energy 0.075866 Eh
Sum of electronic and zero-point Energies -458.112319 Eh
Sum of electronic and thermal Energies -458.102849 Eh
Sum of electronic and thermal Enthalpies -458.101905 Eh
Sum of electronic and thermal Free Energies -458.148241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8743 -3.3582 0.0006 3.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9158 -63.3603 -69.3544 -12.2020 0.0021 -0.0001

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