GENERAL INFO

Title: 000297626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrNO4
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: -1022.76190106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8224 -7.8366 -1.2301 8.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2765 -161.3915 -136.7412 11.1610 0.7584 2.8379

JOB |

Energies

Energy Value Units
SCF Done: -1022.76197033 Eh
Zero-point correction 0.251683 Eh
Thermal correction to Energy 0.271511 Eh
Thermal correction to Enthalpy 0.272456 Eh
Thermal correction to Gibbs Free Energy 0.199457 Eh
Sum of electronic and zero-point Energies -1022.510288 Eh
Sum of electronic and thermal Energies -1022.490459 Eh
Sum of electronic and thermal Enthalpies -1022.489515 Eh
Sum of electronic and thermal Free Energies -1022.562513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6959 6.1877 3.7818 8.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0432 -147.2343 -139.7552 -16.2852 -0.8104 -6.7258

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