GENERAL INFO

Title: 000113507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 N 2 O 1
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: -507.642601869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4408 -5.3020 -0.5508 5.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1957 -80.0719 -81.1353 -7.7063 -2.9521 -3.1378

JOB |

Energies

Energy Value Units
SCF Done: -507.642581153 Eh
Zero-point correction 0.156745 Eh
Thermal correction to Energy 0.168747 Eh
Thermal correction to Enthalpy 0.169692 Eh
Thermal correction to Gibbs Free Energy 0.115579 Eh
Sum of electronic and zero-point Energies -507.485836 Eh
Sum of electronic and thermal Energies -507.473834 Eh
Sum of electronic and thermal Enthalpies -507.472890 Eh
Sum of electronic and thermal Free Energies -507.527002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5724 5.3476 1.2501 5.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6491 -78.6191 -80.3999 11.6368 2.8532 -0.5673

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