GENERAL INFO

Title: 000117706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 6 Br 4 N 2 O 1
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: -926.625630885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1586 1.3132 0.0002 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0395 -175.8644 -182.8297 -0.6048 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -926.625631545 Eh
Zero-point correction 0.188181 Eh
Thermal correction to Energy 0.208654 Eh
Thermal correction to Enthalpy 0.209598 Eh
Thermal correction to Gibbs Free Energy 0.135585 Eh
Sum of electronic and zero-point Energies -926.437450 Eh
Sum of electronic and thermal Energies -926.416978 Eh
Sum of electronic and thermal Enthalpies -926.416033 Eh
Sum of electronic and thermal Free Energies -926.490046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1429 -1.3503 0.0002 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3287 -176.3806 -182.8293 1.3636 -0.0003 -0.0001

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