GENERAL INFO

Title: 000018870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -546.979902638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9686 4.4776 -0.0023 6.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3379 -80.6563 -90.5826 -7.4218 -0.0195 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -546.979884822 Eh
Zero-point correction 0.186435 Eh
Thermal correction to Energy 0.199995 Eh
Thermal correction to Enthalpy 0.200939 Eh
Thermal correction to Gibbs Free Energy 0.143972 Eh
Sum of electronic and zero-point Energies -546.793449 Eh
Sum of electronic and thermal Energies -546.779890 Eh
Sum of electronic and thermal Enthalpies -546.778946 Eh
Sum of electronic and thermal Free Energies -546.835913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1291 4.2925 0.0002 6.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3745 -81.0063 -90.5825 -11.9028 -0.0214 -0.0414

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