GENERAL INFO

Title: 000133721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 N 1 O 3
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: -640.798874739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7900 1.8911 3.5463 4.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0939 -86.8535 -102.9281 0.6115 -1.2547 1.1264

JOB |

Energies

Energy Value Units
SCF Done: -640.798869600 Eh
Zero-point correction 0.155989 Eh
Thermal correction to Energy 0.169409 Eh
Thermal correction to Enthalpy 0.170353 Eh
Thermal correction to Gibbs Free Energy 0.112624 Eh
Sum of electronic and zero-point Energies -640.642880 Eh
Sum of electronic and thermal Energies -640.629461 Eh
Sum of electronic and thermal Enthalpies -640.628517 Eh
Sum of electronic and thermal Free Energies -640.686246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0163 3.1677 -1.6373 4.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8709 -85.6720 -97.8369 7.1667 -2.0520 6.2891

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