GENERAL INFO

Title: 000019056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Br 1 F 1 O 2
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: -1079.32103653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7839 -0.9558 -3.9884 7.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2412 -164.7311 -161.2052 21.5092 -9.3242 1.1394

JOB |

Energies

Energy Value Units
SCF Done: -1079.32098865 Eh
Zero-point correction 0.443932 Eh
Thermal correction to Energy 0.468601 Eh
Thermal correction to Enthalpy 0.469545 Eh
Thermal correction to Gibbs Free Energy 0.390549 Eh
Sum of electronic and zero-point Energies -1078.877057 Eh
Sum of electronic and thermal Energies -1078.852388 Eh
Sum of electronic and thermal Enthalpies -1078.851444 Eh
Sum of electronic and thermal Free Energies -1078.930440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4070 1.0456 -4.4664 7.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7936 -164.6689 -161.0416 20.5704 13.7048 -3.3836

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