GENERAL INFO

Title: 000243545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrN2O2
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: -699.376261021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 -1.2294 1.6451 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3654 -93.9259 -106.8723 1.3769 -3.4226 8.0402

JOB |

Energies

Energy Value Units
SCF Done: -699.376261323 Eh
Zero-point correction 0.219719 Eh
Thermal correction to Energy 0.236718 Eh
Thermal correction to Enthalpy 0.237662 Eh
Thermal correction to Gibbs Free Energy 0.172649 Eh
Sum of electronic and zero-point Energies -699.156543 Eh
Sum of electronic and thermal Energies -699.139543 Eh
Sum of electronic and thermal Enthalpies -699.138599 Eh
Sum of electronic and thermal Free Energies -699.203612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2729 -0.8343 -1.8433 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8287 -91.8954 -108.7939 -2.5404 -5.0459 -5.7505

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