GENERAL INFO

Title: 000222110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14BrNO2
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: -797.569879455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5375 -0.3233 -1.8836 4.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2557 -130.1340 -119.2345 -3.9798 -6.3433 1.4082

JOB |

Energies

Energy Value Units
SCF Done: -797.569860675 Eh
Zero-point correction 0.253238 Eh
Thermal correction to Energy 0.270829 Eh
Thermal correction to Enthalpy 0.271773 Eh
Thermal correction to Gibbs Free Energy 0.206289 Eh
Sum of electronic and zero-point Energies -797.316623 Eh
Sum of electronic and thermal Energies -797.299032 Eh
Sum of electronic and thermal Enthalpies -797.298088 Eh
Sum of electronic and thermal Free Energies -797.363571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7087 0.0521 1.5535 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0294 -128.4418 -121.6995 8.0143 -4.1566 1.8571

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