GENERAL INFO

Title: 000056313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 N 2 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: -849.506224467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 0.3842 0.0367 0.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9003 -125.4535 -122.8192 -3.4805 -1.6041 -6.0256

JOB |

Energies

Energy Value Units
SCF Done: -849.506151707 Eh
Zero-point correction 0.217948 Eh
Thermal correction to Energy 0.235323 Eh
Thermal correction to Enthalpy 0.236267 Eh
Thermal correction to Gibbs Free Energy 0.170236 Eh
Sum of electronic and zero-point Energies -849.288204 Eh
Sum of electronic and thermal Energies -849.270829 Eh
Sum of electronic and thermal Enthalpies -849.269885 Eh
Sum of electronic and thermal Free Energies -849.335916 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6657 -0.3350 0.0200 0.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2006 -126.8758 -121.9050 -3.8454 0.9234 5.7540

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