GENERAL INFO

Title: 000292975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrFNO
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: -630.115063429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5104 1.1769 -2.6255 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0825 -90.9098 -94.6483 11.3046 10.2114 -1.0278

JOB |

Energies

Energy Value Units
SCF Done: -630.115113874 Eh
Zero-point correction 0.188142 Eh
Thermal correction to Energy 0.203278 Eh
Thermal correction to Enthalpy 0.204222 Eh
Thermal correction to Gibbs Free Energy 0.144436 Eh
Sum of electronic and zero-point Energies -629.926972 Eh
Sum of electronic and thermal Energies -629.911836 Eh
Sum of electronic and thermal Enthalpies -629.910892 Eh
Sum of electronic and thermal Free Energies -629.970678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7214 0.6214 -2.7626 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3570 -86.6874 -95.3549 13.3828 7.9152 -2.4317

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