GENERAL INFO

Title: 000255491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19Br2NO6
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: -1152.46024916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3633 4.3578 -0.2027 4.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6684 -164.6888 -174.8581 -12.9347 5.8733 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -1152.46028290 Eh
Zero-point correction 0.329836 Eh
Thermal correction to Energy 0.356619 Eh
Thermal correction to Enthalpy 0.357563 Eh
Thermal correction to Gibbs Free Energy 0.269763 Eh
Sum of electronic and zero-point Energies -1152.130447 Eh
Sum of electronic and thermal Energies -1152.103664 Eh
Sum of electronic and thermal Enthalpies -1152.102720 Eh
Sum of electronic and thermal Free Energies -1152.190520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 4.5272 0.5633 4.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8846 -171.8905 -175.7309 1.4749 2.8869 -1.9875

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