GENERAL INFO

Title: 000013117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Br 1 F 3
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: -1120.17704674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 -3.8107 -2.1666 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6847 -150.6727 -146.9862 -10.1520 -6.0326 -1.7107

JOB |

Energies

Energy Value Units
SCF Done: -1120.17702802 Eh
Zero-point correction 0.283258 Eh
Thermal correction to Energy 0.304074 Eh
Thermal correction to Enthalpy 0.305018 Eh
Thermal correction to Gibbs Free Energy 0.230765 Eh
Sum of electronic and zero-point Energies -1119.893770 Eh
Sum of electronic and thermal Energies -1119.872954 Eh
Sum of electronic and thermal Enthalpies -1119.872010 Eh
Sum of electronic and thermal Free Energies -1119.946263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0624 3.2901 2.0287 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4021 -144.3871 -146.7574 6.4776 5.4141 0.4432

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