GENERAL INFO

Title: 000291527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrN2O
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: -736.044118679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3616 4.1100 0.0004 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0867 -123.9376 -108.4298 9.7822 0.0002 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -736.044119927 Eh
Zero-point correction 0.193674 Eh
Thermal correction to Energy 0.207097 Eh
Thermal correction to Enthalpy 0.208042 Eh
Thermal correction to Gibbs Free Energy 0.152038 Eh
Sum of electronic and zero-point Energies -735.850446 Eh
Sum of electronic and thermal Energies -735.837023 Eh
Sum of electronic and thermal Enthalpies -735.836078 Eh
Sum of electronic and thermal Free Energies -735.892082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 -3.8535 0.0004 4.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2554 -121.4299 -108.4310 7.8802 -0.0004 0.0027

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