GENERAL INFO

Title: 000227415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Br
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: -405.281603216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6336 -1.0700 -1.2416 3.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8632 -79.4291 -80.2599 -3.7029 -4.2690 -0.6755

JOB |

Energies

Energy Value Units
SCF Done: -405.281660627 Eh
Zero-point correction 0.269072 Eh
Thermal correction to Energy 0.281681 Eh
Thermal correction to Enthalpy 0.282625 Eh
Thermal correction to Gibbs Free Energy 0.228756 Eh
Sum of electronic and zero-point Energies -405.012589 Eh
Sum of electronic and thermal Energies -404.999980 Eh
Sum of electronic and thermal Enthalpies -404.999035 Eh
Sum of electronic and thermal Free Energies -405.052905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8152 1.0369 0.7887 3.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6260 -78.8186 -79.3235 1.4541 0.9150 -0.0130

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