GENERAL INFO

Title: 000282961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180598
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: -541.333239897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7628 5.5043 0.0019 6.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1824 -111.1208 -102.7255 -0.2168 -0.0014 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -541.333248151 Eh
Zero-point correction 0.144293 Eh
Thermal correction to Energy 0.157231 Eh
Thermal correction to Enthalpy 0.158175 Eh
Thermal correction to Gibbs Free Energy 0.102559 Eh
Sum of electronic and zero-point Energies -541.188955 Eh
Sum of electronic and thermal Energies -541.176018 Eh
Sum of electronic and thermal Enthalpies -541.175073 Eh
Sum of electronic and thermal Free Energies -541.230689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1580 -0.0658 -0.0019 6.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3584 -85.7775 -102.7249 15.9553 0.0090 -0.0038

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