GENERAL INFO

Title: 000075303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 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: -453.410359744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2002 4.2203 0.0014 4.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1835 -65.9152 -86.2148 -5.1358 -0.0002 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -453.410296144 Eh
Zero-point correction 0.151284 Eh
Thermal correction to Energy 0.161416 Eh
Thermal correction to Enthalpy 0.162361 Eh
Thermal correction to Gibbs Free Energy 0.114947 Eh
Sum of electronic and zero-point Energies -453.259012 Eh
Sum of electronic and thermal Energies -453.248880 Eh
Sum of electronic and thermal Enthalpies -453.247936 Eh
Sum of electronic and thermal Free Energies -453.295349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2028 -1.2611 0.0014 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7135 -64.3378 -86.2136 5.0763 -0.0054 -0.0029

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