GENERAL INFO

Title: 000282963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2NO
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: -541.344172222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2389 5.4292 0.0008 6.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1250 -108.6140 -102.6375 6.6740 0.0013 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -541.344150828 Eh
Zero-point correction 0.144493 Eh
Thermal correction to Energy 0.157401 Eh
Thermal correction to Enthalpy 0.158345 Eh
Thermal correction to Gibbs Free Energy 0.102981 Eh
Sum of electronic and zero-point Energies -541.199658 Eh
Sum of electronic and thermal Energies -541.186750 Eh
Sum of electronic and thermal Enthalpies -541.185806 Eh
Sum of electronic and thermal Free Energies -541.241170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8328 4.0752 0.0008 6.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8608 -116.2039 -102.6370 -2.0752 0.0013 -0.0019

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