GENERAL INFO

Title: 000292986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16BrNO5
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: -1100.25884847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3125 3.6036 -2.4692 4.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9615 -153.5294 -137.9757 0.7368 14.0478 9.4123

JOB |

Energies

Energy Value Units
SCF Done: -1100.25880320 Eh
Zero-point correction 0.297716 Eh
Thermal correction to Energy 0.321491 Eh
Thermal correction to Enthalpy 0.322435 Eh
Thermal correction to Gibbs Free Energy 0.242986 Eh
Sum of electronic and zero-point Energies -1099.961088 Eh
Sum of electronic and thermal Energies -1099.937313 Eh
Sum of electronic and thermal Enthalpies -1099.936368 Eh
Sum of electronic and thermal Free Energies -1100.015817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 3.3333 2.8372 4.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9756 -151.3489 -138.7842 -5.2861 10.5245 -12.8204

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