GENERAL INFO

Title: 000043303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -685.512006118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5129 -2.3399 2.7621 3.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0934 -108.5235 -108.1916 -8.8675 7.6359 -1.8046

JOB |

Energies

Energy Value Units
SCF Done: -685.511941118 Eh
Zero-point correction 0.262305 Eh
Thermal correction to Energy 0.280857 Eh
Thermal correction to Enthalpy 0.281801 Eh
Thermal correction to Gibbs Free Energy 0.211540 Eh
Sum of electronic and zero-point Energies -685.249636 Eh
Sum of electronic and thermal Energies -685.231085 Eh
Sum of electronic and thermal Enthalpies -685.230140 Eh
Sum of electronic and thermal Free Energies -685.300401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4841 -2.7272 -2.3991 3.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1866 -107.8115 -108.8109 12.4959 8.8933 1.7562

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