GENERAL INFO

Title: 000259018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrFO2
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: -689.213753867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6029 2.4975 0.1372 3.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0938 -108.6808 -97.8169 -1.4528 -0.3093 0.1568

JOB |

Energies

Energy Value Units
SCF Done: -689.213725587 Eh
Zero-point correction 0.204241 Eh
Thermal correction to Energy 0.219483 Eh
Thermal correction to Enthalpy 0.220428 Eh
Thermal correction to Gibbs Free Energy 0.159930 Eh
Sum of electronic and zero-point Energies -689.009484 Eh
Sum of electronic and thermal Energies -688.994242 Eh
Sum of electronic and thermal Enthalpies -688.993298 Eh
Sum of electronic and thermal Free Energies -689.053796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9597 2.0674 0.0027 3.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2974 -107.7501 -97.8381 1.5416 -0.0082 -0.0215

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