GENERAL INFO

Title: 000219918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128535
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: -496.485334532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8111 -0.3970 -1.1847 2.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9478 -90.6379 -88.3417 -2.3241 2.9415 -4.2270

JOB |

Energies

Energy Value Units
SCF Done: -496.485380946 Eh
Zero-point correction 0.258543 Eh
Thermal correction to Energy 0.273978 Eh
Thermal correction to Enthalpy 0.274922 Eh
Thermal correction to Gibbs Free Energy 0.213484 Eh
Sum of electronic and zero-point Energies -496.226838 Eh
Sum of electronic and thermal Energies -496.211403 Eh
Sum of electronic and thermal Enthalpies -496.210459 Eh
Sum of electronic and thermal Free Energies -496.271897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2185 1.5697 0.9434 2.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7460 -89.6123 -85.5901 6.8642 -0.6462 -4.6466

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