GENERAL INFO

Title: 000262080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26BrFO2
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: -1040.04821669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8454 -0.2405 -1.3945 5.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0272 -141.7512 -155.2244 -0.7699 -18.3664 6.3738

JOB |

Energies

Energy Value Units
SCF Done: -1040.04827087 Eh
Zero-point correction 0.415528 Eh
Thermal correction to Energy 0.438619 Eh
Thermal correction to Enthalpy 0.439563 Eh
Thermal correction to Gibbs Free Energy 0.365770 Eh
Sum of electronic and zero-point Energies -1039.632743 Eh
Sum of electronic and thermal Energies -1039.609652 Eh
Sum of electronic and thermal Enthalpies -1039.608707 Eh
Sum of electronic and thermal Free Energies -1039.682501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8791 0.0859 -1.2963 5.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9717 -145.6759 -149.7601 3.4998 -15.7053 8.5588

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