GENERAL INFO

Title: 000256951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO
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: -452.451719852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 -0.3839 1.4462 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2830 -67.4890 -73.1030 3.8057 -9.9162 1.8061

JOB |

Energies

Energy Value Units
SCF Done: -452.451684276 Eh
Zero-point correction 0.142955 Eh
Thermal correction to Energy 0.153473 Eh
Thermal correction to Enthalpy 0.154417 Eh
Thermal correction to Gibbs Free Energy 0.103772 Eh
Sum of electronic and zero-point Energies -452.308729 Eh
Sum of electronic and thermal Energies -452.298211 Eh
Sum of electronic and thermal Enthalpies -452.297267 Eh
Sum of electronic and thermal Free Energies -452.347913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9689 -0.0377 0.9689 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1311 -66.9067 -69.9139 -0.1497 2.7426 0.0096

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