GENERAL INFO

Title: 000230589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140681
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: -721.444529474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 1.4191 -0.5503 1.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1006 -105.5296 -112.4307 -3.1810 -3.5300 -0.1414

JOB |

Energies

Energy Value Units
SCF Done: -721.444552251 Eh
Zero-point correction 0.242084 Eh
Thermal correction to Energy 0.258376 Eh
Thermal correction to Enthalpy 0.259320 Eh
Thermal correction to Gibbs Free Energy 0.196519 Eh
Sum of electronic and zero-point Energies -721.202468 Eh
Sum of electronic and thermal Energies -721.186176 Eh
Sum of electronic and thermal Enthalpies -721.185232 Eh
Sum of electronic and thermal Free Energies -721.248033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4605 1.3375 -0.5774 1.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5719 -102.8878 -112.1031 -2.4478 -4.4594 0.9593

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