GENERAL INFO

Title: 000274977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2N
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: -466.174165207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1796 2.0750 0.0001 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1753 -93.8993 -97.4203 -10.8738 -0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -466.174132601 Eh
Zero-point correction 0.139891 Eh
Thermal correction to Energy 0.151557 Eh
Thermal correction to Enthalpy 0.152501 Eh
Thermal correction to Gibbs Free Energy 0.100171 Eh
Sum of electronic and zero-point Energies -466.034242 Eh
Sum of electronic and thermal Energies -466.022576 Eh
Sum of electronic and thermal Enthalpies -466.021632 Eh
Sum of electronic and thermal Free Energies -466.073962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3872 -0.0562 -0.0001 2.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3972 -75.7701 -97.4201 -1.8865 -0.0001 -0.0011

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