GENERAL INFO

Title: 000047560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 N 2 O 4
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: -961.554572304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2729 3.6774 -0.0017 3.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2562 -123.0230 -134.2307 -21.3368 0.0107 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -961.554602766 Eh
Zero-point correction 0.206172 Eh
Thermal correction to Energy 0.223217 Eh
Thermal correction to Enthalpy 0.224162 Eh
Thermal correction to Gibbs Free Energy 0.161488 Eh
Sum of electronic and zero-point Energies -961.348431 Eh
Sum of electronic and thermal Energies -961.331385 Eh
Sum of electronic and thermal Enthalpies -961.330441 Eh
Sum of electronic and thermal Free Energies -961.393115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6473 -3.5258 -0.0006 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6624 -118.9918 -134.2334 -25.9515 -0.0118 -0.0091

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