GENERAL INFO

Title: 000237403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrNO
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: -798.526847111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 -0.0692 -0.3951 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8883 -120.9535 -129.3424 -8.2546 1.1431 6.3734

JOB |

Energies

Energy Value Units
SCF Done: -798.526802843 Eh
Zero-point correction 0.262214 Eh
Thermal correction to Energy 0.279195 Eh
Thermal correction to Enthalpy 0.280140 Eh
Thermal correction to Gibbs Free Energy 0.214822 Eh
Sum of electronic and zero-point Energies -798.264589 Eh
Sum of electronic and thermal Energies -798.247608 Eh
Sum of electronic and thermal Enthalpies -798.246663 Eh
Sum of electronic and thermal Free Energies -798.311981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9539 0.5606 -0.3444 1.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6807 -111.6755 -131.3211 -7.8147 -4.9959 -2.6128

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