GENERAL INFO

Title: 000246946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Br2NO
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: -661.476340446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 -3.7786 -0.1478 3.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1722 -117.6988 -130.2713 -7.5961 4.3781 -2.9079

JOB |

Energies

Energy Value Units
SCF Done: -661.476256254 Eh
Zero-point correction 0.272095 Eh
Thermal correction to Energy 0.291078 Eh
Thermal correction to Enthalpy 0.292023 Eh
Thermal correction to Gibbs Free Energy 0.221051 Eh
Sum of electronic and zero-point Energies -661.204162 Eh
Sum of electronic and thermal Energies -661.185178 Eh
Sum of electronic and thermal Enthalpies -661.184234 Eh
Sum of electronic and thermal Free Energies -661.255205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 -0.8458 3.6658 3.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4138 -130.6201 -117.4530 4.2051 7.6650 0.5138

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