GENERAL INFO

Title: 000295560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15BrNOP
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: -1140.28112884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5949 3.1193 -4.7887 5.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2976 -130.6780 -149.8478 24.1732 5.3160 -6.5935

JOB |

Energies

Energy Value Units
SCF Done: -1140.28108282 Eh
Zero-point correction 0.275082 Eh
Thermal correction to Energy 0.293564 Eh
Thermal correction to Enthalpy 0.294508 Eh
Thermal correction to Gibbs Free Energy 0.226210 Eh
Sum of electronic and zero-point Energies -1140.006001 Eh
Sum of electronic and thermal Energies -1139.987519 Eh
Sum of electronic and thermal Enthalpies -1139.986575 Eh
Sum of electronic and thermal Free Energies -1140.054873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1474 2.4464 -4.9609 5.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9860 -119.2549 -148.4070 19.8752 9.4611 -7.8319

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