GENERAL INFO

Title: 000265856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H5Br2NO4
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: -917.685982434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9920 2.3067 1.5462 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1960 -161.8082 -140.5589 -7.0125 -3.3770 2.0753

JOB |

Energies

Energy Value Units
SCF Done: -917.685874527 Eh
Zero-point correction 0.155783 Eh
Thermal correction to Energy 0.173363 Eh
Thermal correction to Enthalpy 0.174307 Eh
Thermal correction to Gibbs Free Energy 0.107127 Eh
Sum of electronic and zero-point Energies -917.530092 Eh
Sum of electronic and thermal Energies -917.512512 Eh
Sum of electronic and thermal Enthalpies -917.511567 Eh
Sum of electronic and thermal Free Energies -917.578747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8123 -2.3592 -1.5724 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3295 -163.1951 -140.3769 3.6043 3.9803 1.2042

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