GENERAL INFO

Title: 000005034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Br 2 I 1 N 1 O 2
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: -818.781424362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8879 -1.3858 0.8470 2.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1204 -153.0459 -156.8641 -5.0804 2.7141 -4.4810

JOB |

Energies

Energy Value Units
SCF Done: -818.781400087 Eh
Zero-point correction 0.189515 Eh
Thermal correction to Energy 0.208350 Eh
Thermal correction to Enthalpy 0.209294 Eh
Thermal correction to Gibbs Free Energy 0.138067 Eh
Sum of electronic and zero-point Energies -818.591885 Eh
Sum of electronic and thermal Energies -818.573050 Eh
Sum of electronic and thermal Enthalpies -818.572106 Eh
Sum of electronic and thermal Free Energies -818.643333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5743 -1.9289 -0.0053 2.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4262 -145.3416 -159.8517 6.9995 -0.0478 0.0674

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