GENERAL INFO

Title: 000045880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 1 O 1
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: -570.168529741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2067 -0.2795 -0.3925 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4195 -93.1959 -96.3361 -6.6642 1.5710 2.3033

JOB |

Energies

Energy Value Units
SCF Done: -570.168555968 Eh
Zero-point correction 0.228172 Eh
Thermal correction to Energy 0.241882 Eh
Thermal correction to Enthalpy 0.242827 Eh
Thermal correction to Gibbs Free Energy 0.187608 Eh
Sum of electronic and zero-point Energies -569.940384 Eh
Sum of electronic and thermal Energies -569.926674 Eh
Sum of electronic and thermal Enthalpies -569.925729 Eh
Sum of electronic and thermal Free Energies -569.980948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0256 -0.9540 -0.3006 2.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8439 -82.6617 -96.0954 -11.9338 -1.3038 -2.6810

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