GENERAL INFO

Title: 000248603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrFNO
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: -820.415638117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3609 1.8559 -0.0014 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4949 -116.5206 -122.1981 5.1811 -0.0041 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -820.415634857 Eh
Zero-point correction 0.219579 Eh
Thermal correction to Energy 0.235305 Eh
Thermal correction to Enthalpy 0.236249 Eh
Thermal correction to Gibbs Free Energy 0.175062 Eh
Sum of electronic and zero-point Energies -820.196056 Eh
Sum of electronic and thermal Energies -820.180330 Eh
Sum of electronic and thermal Enthalpies -820.179386 Eh
Sum of electronic and thermal Free Energies -820.240573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6033 -1.4965 0.0003 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2414 -119.2525 -122.1973 -2.7875 0.0014 0.0008

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