GENERAL INFO

Title: 000062065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Br 1 N 1 O 2
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: -646.482207914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9392 1.7473 -0.0241 2.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5166 -73.7567 -101.6541 1.9684 -4.0611 -0.3612

JOB |

Energies

Energy Value Units
SCF Done: -646.482254502 Eh
Zero-point correction 0.250875 Eh
Thermal correction to Energy 0.268018 Eh
Thermal correction to Enthalpy 0.268962 Eh
Thermal correction to Gibbs Free Energy 0.204546 Eh
Sum of electronic and zero-point Energies -646.231379 Eh
Sum of electronic and thermal Energies -646.214237 Eh
Sum of electronic and thermal Enthalpies -646.213293 Eh
Sum of electronic and thermal Free Energies -646.277709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2360 -1.3457 0.0540 2.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0548 -74.1932 -101.2240 -6.5993 3.1059 1.6974

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