GENERAL INFO

Title: 000237143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrClNO
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: -1257.90332924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7219 1.5087 0.2172 2.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9938 -138.4664 -142.6615 -9.1576 0.9292 2.9702

JOB |

Energies

Energy Value Units
SCF Done: -1257.90331402 Eh
Zero-point correction 0.252546 Eh
Thermal correction to Energy 0.270876 Eh
Thermal correction to Enthalpy 0.271820 Eh
Thermal correction to Gibbs Free Energy 0.203058 Eh
Sum of electronic and zero-point Energies -1257.650768 Eh
Sum of electronic and thermal Energies -1257.632438 Eh
Sum of electronic and thermal Enthalpies -1257.631494 Eh
Sum of electronic and thermal Free Energies -1257.700256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2777 -0.3132 -0.0459 2.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6523 -123.7405 -143.4915 -12.0909 -4.3213 0.6717

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