GENERAL INFO

Title: 000216894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrN2O2
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: -696.998430678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 -1.6564 0.2725 1.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9092 -105.5113 -105.2073 2.2215 0.8389 0.1075

JOB |

Energies

Energy Value Units
SCF Done: -696.998442661 Eh
Zero-point correction 0.179989 Eh
Thermal correction to Energy 0.194202 Eh
Thermal correction to Enthalpy 0.195146 Eh
Thermal correction to Gibbs Free Energy 0.134954 Eh
Sum of electronic and zero-point Energies -696.818453 Eh
Sum of electronic and thermal Energies -696.804241 Eh
Sum of electronic and thermal Enthalpies -696.803296 Eh
Sum of electronic and thermal Free Energies -696.863489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4417 1.7451 0.0429 1.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8538 -105.0353 -105.2396 1.1699 -0.2064 -0.0900

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