GENERAL INFO

Title: 000153444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 1 N 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: -676.879948117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9978 0.2944 0.2462 1.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0736 -91.4749 -113.2169 -0.6519 -2.3794 -2.0733

JOB |

Energies

Energy Value Units
SCF Done: -676.879946984 Eh
Zero-point correction 0.176180 Eh
Thermal correction to Energy 0.189039 Eh
Thermal correction to Enthalpy 0.189983 Eh
Thermal correction to Gibbs Free Energy 0.135354 Eh
Sum of electronic and zero-point Energies -676.703767 Eh
Sum of electronic and thermal Energies -676.690908 Eh
Sum of electronic and thermal Enthalpies -676.689964 Eh
Sum of electronic and thermal Free Energies -676.744593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9833 0.3286 -0.2604 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1812 -91.5048 -113.2847 2.4661 -2.8634 2.0477

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