GENERAL INFO

Title: 000249650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13BrN2O
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: -700.425833161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 1.7729 -0.5825 1.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2046 -107.7166 -114.5022 -4.2661 -3.9710 -3.9994

JOB |

Energies

Energy Value Units
SCF Done: -700.425771534 Eh
Zero-point correction 0.234276 Eh
Thermal correction to Energy 0.248980 Eh
Thermal correction to Enthalpy 0.249924 Eh
Thermal correction to Gibbs Free Energy 0.189852 Eh
Sum of electronic and zero-point Energies -700.191495 Eh
Sum of electronic and thermal Energies -700.176792 Eh
Sum of electronic and thermal Enthalpies -700.175848 Eh
Sum of electronic and thermal Free Energies -700.235920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1973 1.7095 0.7377 1.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1829 -106.8395 -113.6188 8.6933 -3.7281 3.4521

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