GENERAL INFO

Title: 000233003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14BrNO3
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: -910.777603861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4584 -2.0801 -1.8423 2.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2559 -117.8059 -137.6830 -9.2706 -1.5595 0.3827

JOB |

Energies

Energy Value Units
SCF Done: -910.777673838 Eh
Zero-point correction 0.265861 Eh
Thermal correction to Energy 0.284210 Eh
Thermal correction to Enthalpy 0.285154 Eh
Thermal correction to Gibbs Free Energy 0.214286 Eh
Sum of electronic and zero-point Energies -910.511813 Eh
Sum of electronic and thermal Energies -910.493464 Eh
Sum of electronic and thermal Enthalpies -910.492520 Eh
Sum of electronic and thermal Free Energies -910.563388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1128 -1.9620 -2.0177 2.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0423 -112.9275 -137.3774 -6.3309 -0.0576 2.9088

Report data Creative Commons License
This HTML file Creative Commons License