GENERAL INFO

Title: 000050189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Br 1 N 1 O 3
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: -952.351827173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6428 1.4415 0.0174 3.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6335 -117.6570 -144.9367 -19.6053 1.3579 -2.1734

JOB |

Energies

Energy Value Units
SCF Done: -952.351674789 Eh
Zero-point correction 0.334354 Eh
Thermal correction to Energy 0.355976 Eh
Thermal correction to Enthalpy 0.356921 Eh
Thermal correction to Gibbs Free Energy 0.281195 Eh
Sum of electronic and zero-point Energies -952.017320 Eh
Sum of electronic and thermal Energies -951.995698 Eh
Sum of electronic and thermal Enthalpies -951.994754 Eh
Sum of electronic and thermal Free Energies -952.070480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4409 1.8564 0.2511 3.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0631 -113.6251 -144.5787 -16.1600 3.3647 -4.0821

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