GENERAL INFO

Title: 000189465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Br 1 F 1 O 4
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: -991.696570081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8682 -2.4400 1.1125 4.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8273 -123.1204 -135.0459 -3.5024 9.2727 -5.5217

JOB |

Energies

Energy Value Units
SCF Done: -991.696575508 Eh
Zero-point correction 0.235096 Eh
Thermal correction to Energy 0.254968 Eh
Thermal correction to Enthalpy 0.255912 Eh
Thermal correction to Gibbs Free Energy 0.181426 Eh
Sum of electronic and zero-point Energies -991.461480 Eh
Sum of electronic and thermal Energies -991.441608 Eh
Sum of electronic and thermal Enthalpies -991.440664 Eh
Sum of electronic and thermal Free Energies -991.515149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7320 -2.5172 1.3730 4.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0103 -129.3870 -132.8917 -2.6069 9.2717 -8.5379

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