GENERAL INFO

Title: 000293211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21BrClNO3
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: -1412.98121814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0262 0.1167 -5.4545 5.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3664 -148.9777 -153.2942 -12.1875 8.7083 3.1603

JOB |

Energies

Energy Value Units
SCF Done: -1412.98123018 Eh
Zero-point correction 0.345198 Eh
Thermal correction to Energy 0.371355 Eh
Thermal correction to Enthalpy 0.372299 Eh
Thermal correction to Gibbs Free Energy 0.281908 Eh
Sum of electronic and zero-point Energies -1412.636032 Eh
Sum of electronic and thermal Energies -1412.609875 Eh
Sum of electronic and thermal Enthalpies -1412.608931 Eh
Sum of electronic and thermal Free Energies -1412.699322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5075 0.5368 -5.5960 5.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0485 -144.8136 -154.4223 -7.7967 -13.9329 -2.9086

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