GENERAL INFO

Title: 000268315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO
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: -528.559087598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5208 0.0782 0.0005 5.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8513 -72.6998 -88.1967 -3.7418 0.0018 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -528.559111344 Eh
Zero-point correction 0.155261 Eh
Thermal correction to Energy 0.166125 Eh
Thermal correction to Enthalpy 0.167069 Eh
Thermal correction to Gibbs Free Energy 0.117720 Eh
Sum of electronic and zero-point Energies -528.403851 Eh
Sum of electronic and thermal Energies -528.392986 Eh
Sum of electronic and thermal Enthalpies -528.392042 Eh
Sum of electronic and thermal Free Energies -528.441391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2985 -1.5516 -0.0005 5.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5407 -76.8935 -88.1978 7.9626 0.0009 -0.0008

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