GENERAL INFO

Title: 000269257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN2O2
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: -698.195643243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7996 -2.3547 -1.3117 5.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6468 -95.0499 -103.5617 1.8801 -0.7935 -2.6738

JOB |

Energies

Energy Value Units
SCF Done: -698.195607432 Eh
Zero-point correction 0.201394 Eh
Thermal correction to Energy 0.216687 Eh
Thermal correction to Enthalpy 0.217631 Eh
Thermal correction to Gibbs Free Energy 0.157733 Eh
Sum of electronic and zero-point Energies -697.994213 Eh
Sum of electronic and thermal Energies -697.978920 Eh
Sum of electronic and thermal Enthalpies -697.977976 Eh
Sum of electronic and thermal Free Energies -698.037874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1560 1.8547 0.5214 5.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5468 -95.9278 -102.1246 -4.4361 0.9396 -3.6673

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