GENERAL INFO

Title: 000278953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Br
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: -366.044707899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3278 -1.8849 -2.0501 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8190 -77.2104 -73.2685 -0.2614 -0.7072 -3.1163

JOB |

Energies

Energy Value Units
SCF Done: -366.044636234 Eh
Zero-point correction 0.240922 Eh
Thermal correction to Energy 0.252311 Eh
Thermal correction to Enthalpy 0.253255 Eh
Thermal correction to Gibbs Free Energy 0.202742 Eh
Sum of electronic and zero-point Energies -365.803714 Eh
Sum of electronic and thermal Energies -365.792325 Eh
Sum of electronic and thermal Enthalpies -365.791381 Eh
Sum of electronic and thermal Free Energies -365.841894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 -2.5610 1.1398 2.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0016 -75.6598 -71.3827 0.9674 -0.5041 -0.2842

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