GENERAL INFO

Title: 000295172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16BrNO3
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: -1064.17609940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3438 -0.0128 -1.2383 1.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5003 -144.8329 -151.1557 -6.2472 2.9463 -6.3882

JOB |

Energies

Energy Value Units
SCF Done: -1064.17617724 Eh
Zero-point correction 0.308805 Eh
Thermal correction to Energy 0.331174 Eh
Thermal correction to Enthalpy 0.332118 Eh
Thermal correction to Gibbs Free Energy 0.253040 Eh
Sum of electronic and zero-point Energies -1063.867372 Eh
Sum of electronic and thermal Energies -1063.845003 Eh
Sum of electronic and thermal Enthalpies -1063.844059 Eh
Sum of electronic and thermal Free Energies -1063.923137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3371 -1.2015 -0.3063 1.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3187 -153.0202 -142.1714 1.7541 6.4940 4.1945

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