GENERAL INFO

Title: 000248530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrN2O
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: -507.744258261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2835 3.1351 -0.2082 7.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2656 -68.6509 -81.7195 -10.8052 0.3573 0.2654

JOB |

Energies

Energy Value Units
SCF Done: -507.744328605 Eh
Zero-point correction 0.161360 Eh
Thermal correction to Energy 0.171650 Eh
Thermal correction to Enthalpy 0.172594 Eh
Thermal correction to Gibbs Free Energy 0.124680 Eh
Sum of electronic and zero-point Energies -507.582968 Eh
Sum of electronic and thermal Energies -507.572678 Eh
Sum of electronic and thermal Enthalpies -507.571734 Eh
Sum of electronic and thermal Free Energies -507.619648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6136 -4.3800 -0.0012 7.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3577 -74.1761 -81.7059 -10.7657 -0.0009 0.0047

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