GENERAL INFO

Title: 000059282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 2 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: -692.093888163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5486 2.4498 -2.2668 4.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8624 -116.1204 -125.1044 -1.4619 6.5325 1.6502

JOB |

Energies

Energy Value Units
SCF Done: -692.093924530 Eh
Zero-point correction 0.213879 Eh
Thermal correction to Energy 0.230214 Eh
Thermal correction to Enthalpy 0.231158 Eh
Thermal correction to Gibbs Free Energy 0.166924 Eh
Sum of electronic and zero-point Energies -691.880046 Eh
Sum of electronic and thermal Energies -691.863710 Eh
Sum of electronic and thermal Enthalpies -691.862766 Eh
Sum of electronic and thermal Free Energies -691.927000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0507 -1.2712 -2.3886 4.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6832 -113.8148 -126.4520 -2.3659 -6.3519 1.7051

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