GENERAL INFO

Title: 000259244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160381
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: -910.786550157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 -1.7988 -0.5065 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1358 -136.0935 -131.7327 -2.8396 -0.8678 0.2444

JOB |

Energies

Energy Value Units
SCF Done: -910.786568581 Eh
Zero-point correction 0.264300 Eh
Thermal correction to Energy 0.283609 Eh
Thermal correction to Enthalpy 0.284553 Eh
Thermal correction to Gibbs Free Energy 0.214436 Eh
Sum of electronic and zero-point Energies -910.522269 Eh
Sum of electronic and thermal Energies -910.502959 Eh
Sum of electronic and thermal Enthalpies -910.502015 Eh
Sum of electronic and thermal Free Energies -910.572133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5561 1.7818 0.4214 1.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3919 -136.8727 -131.7615 7.0729 0.8824 0.3337

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