GENERAL INFO

Title: 000289630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br2F3
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: -903.450759916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6242 0.6868 -0.0168 4.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9693 -135.7372 -131.3642 1.6206 -2.5998 -14.4058

JOB |

Energies

Energy Value Units
SCF Done: -903.450807464 Eh
Zero-point correction 0.217429 Eh
Thermal correction to Energy 0.235378 Eh
Thermal correction to Enthalpy 0.236322 Eh
Thermal correction to Gibbs Free Energy 0.167370 Eh
Sum of electronic and zero-point Energies -903.233378 Eh
Sum of electronic and thermal Energies -903.215429 Eh
Sum of electronic and thermal Enthalpies -903.214485 Eh
Sum of electronic and thermal Free Energies -903.283438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6300 0.4746 0.4412 4.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0468 -148.1064 -119.0088 0.1582 -3.1460 0.9190

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