GENERAL INFO

Title: 000229313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO2
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: -721.473577878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5790 -4.9066 0.7469 4.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8767 -101.0144 -116.5579 -14.5030 -9.9658 0.9918

JOB |

Energies

Energy Value Units
SCF Done: -721.473554308 Eh
Zero-point correction 0.241664 Eh
Thermal correction to Energy 0.258792 Eh
Thermal correction to Enthalpy 0.259736 Eh
Thermal correction to Gibbs Free Energy 0.192320 Eh
Sum of electronic and zero-point Energies -721.231891 Eh
Sum of electronic and thermal Energies -721.214762 Eh
Sum of electronic and thermal Enthalpies -721.213818 Eh
Sum of electronic and thermal Free Energies -721.281235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1283 4.4348 -0.8811 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6542 -87.4496 -116.4169 7.8930 9.4542 3.5670

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