GENERAL INFO

Title: 000221318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO3
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: -949.918141297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3457 -3.7642 -3.3312 6.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2455 -144.1605 -140.2449 10.9248 -8.0384 4.2070

JOB |

Energies

Energy Value Units
SCF Done: -949.918138065 Eh
Zero-point correction 0.290804 Eh
Thermal correction to Energy 0.311368 Eh
Thermal correction to Enthalpy 0.312312 Eh
Thermal correction to Gibbs Free Energy 0.238300 Eh
Sum of electronic and zero-point Energies -949.627334 Eh
Sum of electronic and thermal Energies -949.606770 Eh
Sum of electronic and thermal Enthalpies -949.605826 Eh
Sum of electronic and thermal Free Energies -949.679838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6210 -2.3024 4.1833 6.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6294 -144.8846 -137.3427 -15.9499 -5.2236 -1.5283

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