GENERAL INFO

Title: 000268306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO
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: -567.827974751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4656 -2.4084 0.0003 5.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4815 -84.7000 -94.3223 -13.2120 0.0040 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -567.827929495 Eh
Zero-point correction 0.182577 Eh
Thermal correction to Energy 0.195279 Eh
Thermal correction to Enthalpy 0.196224 Eh
Thermal correction to Gibbs Free Energy 0.143018 Eh
Sum of electronic and zero-point Energies -567.645353 Eh
Sum of electronic and thermal Energies -567.632650 Eh
Sum of electronic and thermal Enthalpies -567.631706 Eh
Sum of electronic and thermal Free Energies -567.684911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2223 2.8980 -0.0003 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0589 -87.1819 -94.3209 11.4813 -0.0044 0.0009

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