GENERAL INFO

Title: 000089007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 2 N 1 O 1
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: -544.895410810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0673 1.4268 -0.5632 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4323 -116.5022 -103.3039 8.2079 -3.2298 -2.4515

JOB |

Energies

Energy Value Units
SCF Done: -544.895425163 Eh
Zero-point correction 0.211737 Eh
Thermal correction to Energy 0.226765 Eh
Thermal correction to Enthalpy 0.227709 Eh
Thermal correction to Gibbs Free Energy 0.165387 Eh
Sum of electronic and zero-point Energies -544.683688 Eh
Sum of electronic and thermal Energies -544.668660 Eh
Sum of electronic and thermal Enthalpies -544.667716 Eh
Sum of electronic and thermal Free Energies -544.730039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4449 1.0548 -0.5402 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2531 -105.3062 -103.3979 -9.9081 2.6389 -3.6763

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