GENERAL INFO

Title: 000226685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Br
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: -557.513086876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1924 0.0758 -0.0066 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3710 -94.4276 -104.2200 0.7251 0.0227 -0.1930

JOB |

Energies

Energy Value Units
SCF Done: -557.513098773 Eh
Zero-point correction 0.289415 Eh
Thermal correction to Energy 0.304940 Eh
Thermal correction to Enthalpy 0.305884 Eh
Thermal correction to Gibbs Free Energy 0.247089 Eh
Sum of electronic and zero-point Energies -557.223684 Eh
Sum of electronic and thermal Energies -557.208159 Eh
Sum of electronic and thermal Enthalpies -557.207215 Eh
Sum of electronic and thermal Free Energies -557.266010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1929 0.0334 0.0011 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2657 -94.3974 -104.2193 -0.1947 -0.0412 -0.2066

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