GENERAL INFO

Title: 000059277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -679.317625758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1856 1.8919 -2.0080 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4985 -102.3587 -110.5335 6.7141 -8.5888 -0.9234

JOB |

Energies

Energy Value Units
SCF Done: -679.317573804 Eh
Zero-point correction 0.223989 Eh
Thermal correction to Energy 0.238721 Eh
Thermal correction to Enthalpy 0.239665 Eh
Thermal correction to Gibbs Free Energy 0.180049 Eh
Sum of electronic and zero-point Energies -679.093584 Eh
Sum of electronic and thermal Energies -679.078853 Eh
Sum of electronic and thermal Enthalpies -679.077909 Eh
Sum of electronic and thermal Free Energies -679.137525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 -1.5044 -2.2625 3.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4233 -100.5335 -111.1192 6.0720 7.6043 3.9466

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