GENERAL INFO

Title: 000270700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrN2O
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: -546.951124927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4211 -0.5744 -1.4860 2.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2486 -86.8287 -88.4739 5.6678 -1.6265 1.3659

JOB |

Energies

Energy Value Units
SCF Done: -546.951096735 Eh
Zero-point correction 0.187299 Eh
Thermal correction to Energy 0.200747 Eh
Thermal correction to Enthalpy 0.201692 Eh
Thermal correction to Gibbs Free Energy 0.144002 Eh
Sum of electronic and zero-point Energies -546.763798 Eh
Sum of electronic and thermal Energies -546.750349 Eh
Sum of electronic and thermal Enthalpies -546.749405 Eh
Sum of electronic and thermal Free Energies -546.807094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3458 0.2514 -1.6379 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0889 -86.0093 -87.9103 7.4998 0.0806 -2.7138

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