GENERAL INFO

Title: 000211568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO4
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: -868.019104237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2888 -3.2820 -0.2387 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7085 -124.5975 -120.4693 23.9024 1.8328 -0.5939

JOB |

Energies

Energy Value Units
SCF Done: -868.019149243 Eh
Zero-point correction 0.181068 Eh
Thermal correction to Energy 0.197758 Eh
Thermal correction to Enthalpy 0.198703 Eh
Thermal correction to Gibbs Free Energy 0.132345 Eh
Sum of electronic and zero-point Energies -867.838082 Eh
Sum of electronic and thermal Energies -867.821391 Eh
Sum of electronic and thermal Enthalpies -867.820447 Eh
Sum of electronic and thermal Free Energies -867.886804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 3.3010 0.0590 3.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7333 -128.6722 -120.4102 26.9394 0.4109 -0.2595

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