GENERAL INFO

Title: 000079106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Br 1
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: -402.920501844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6254 -0.0013 0.0003 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9233 -75.1959 -75.1940 -0.0020 -0.0024 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -402.920280560 Eh
Zero-point correction 0.228569 Eh
Thermal correction to Energy 0.237426 Eh
Thermal correction to Enthalpy 0.238370 Eh
Thermal correction to Gibbs Free Energy 0.194450 Eh
Sum of electronic and zero-point Energies -402.691711 Eh
Sum of electronic and thermal Energies -402.682855 Eh
Sum of electronic and thermal Enthalpies -402.681910 Eh
Sum of electronic and thermal Free Energies -402.725831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6254 -0.0004 -0.0001 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1460 -75.1942 -75.1997 0.0047 0.0002 -0.0010

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