GENERAL INFO

Title: 000282505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15BrN2O
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: -853.853057161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7128 1.6158 -0.7098 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4398 -130.0884 -138.6993 1.0905 -3.4840 -5.2996

JOB |

Energies

Energy Value Units
SCF Done: -853.853013829 Eh
Zero-point correction 0.280297 Eh
Thermal correction to Energy 0.298605 Eh
Thermal correction to Enthalpy 0.299549 Eh
Thermal correction to Gibbs Free Energy 0.230088 Eh
Sum of electronic and zero-point Energies -853.572717 Eh
Sum of electronic and thermal Energies -853.554409 Eh
Sum of electronic and thermal Enthalpies -853.553465 Eh
Sum of electronic and thermal Free Energies -853.622926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3099 -1.7254 0.7414 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4811 -130.9855 -138.0825 4.7579 4.5630 -4.1975

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