GENERAL INFO

Title: 000220798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18BrNO
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: -496.473660094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7233 2.3987 2.1032 4.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5849 -88.4353 -84.0036 -0.4009 5.2658 1.2503

JOB |

Energies

Energy Value Units
SCF Done: -496.473574490 Eh
Zero-point correction 0.257073 Eh
Thermal correction to Energy 0.272686 Eh
Thermal correction to Enthalpy 0.273630 Eh
Thermal correction to Gibbs Free Energy 0.214061 Eh
Sum of electronic and zero-point Energies -496.216501 Eh
Sum of electronic and thermal Energies -496.200889 Eh
Sum of electronic and thermal Enthalpies -496.199945 Eh
Sum of electronic and thermal Free Energies -496.259513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2311 2.7484 2.2505 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2530 -88.3178 -82.0539 -3.8431 2.9848 -1.6856

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