GENERAL INFO

Title: 000109905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 Br 2 N 1 O 3
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: -1113.86527557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2483 1.4843 0.0010 4.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0242 -180.3289 -176.4173 -17.3774 0.0125 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1113.86528315 Eh
Zero-point correction 0.281571 Eh
Thermal correction to Energy 0.303716 Eh
Thermal correction to Enthalpy 0.304660 Eh
Thermal correction to Gibbs Free Energy 0.227832 Eh
Sum of electronic and zero-point Energies -1113.583712 Eh
Sum of electronic and thermal Energies -1113.561567 Eh
Sum of electronic and thermal Enthalpies -1113.560623 Eh
Sum of electronic and thermal Free Energies -1113.637451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2896 0.0638 -1.3601 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6041 -176.4216 -179.5523 1.0141 -20.1591 0.1323

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