GENERAL INFO

Title: 000113509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87566
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: -507.642731792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1217 3.4035 0.8614 3.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6656 -74.4718 -82.2685 -10.5494 -6.5717 -2.1791

JOB |

Energies

Energy Value Units
SCF Done: -507.642729471 Eh
Zero-point correction 0.156783 Eh
Thermal correction to Energy 0.168781 Eh
Thermal correction to Enthalpy 0.169726 Eh
Thermal correction to Gibbs Free Energy 0.115760 Eh
Sum of electronic and zero-point Energies -507.485947 Eh
Sum of electronic and thermal Energies -507.473948 Eh
Sum of electronic and thermal Enthalpies -507.473004 Eh
Sum of electronic and thermal Free Energies -507.526969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3225 3.3410 0.8205 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0042 -74.4010 -80.1648 -12.9911 -3.5025 0.7504

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