GENERAL INFO

Title: 000283117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO
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: -683.194041747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2971 -6.5541 0.0060 6.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0108 -104.3599 -111.7655 -7.9048 0.0284 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -683.194024869 Eh
Zero-point correction 0.222667 Eh
Thermal correction to Energy 0.236884 Eh
Thermal correction to Enthalpy 0.237828 Eh
Thermal correction to Gibbs Free Energy 0.180024 Eh
Sum of electronic and zero-point Energies -682.971358 Eh
Sum of electronic and thermal Energies -682.957141 Eh
Sum of electronic and thermal Enthalpies -682.956197 Eh
Sum of electronic and thermal Free Energies -683.014001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 5.8438 0.0060 6.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0535 -104.8437 -111.7635 -11.1904 -0.0298 -0.0105

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