GENERAL INFO

Title: 000089005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Br 2 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: -928.089085390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6008 -0.2354 1.4488 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7820 -162.1589 -160.8961 1.2109 -3.2537 6.2740

JOB |

Energies

Energy Value Units
SCF Done: -928.089090267 Eh
Zero-point correction 0.328265 Eh
Thermal correction to Energy 0.351375 Eh
Thermal correction to Enthalpy 0.352319 Eh
Thermal correction to Gibbs Free Energy 0.269144 Eh
Sum of electronic and zero-point Energies -927.760825 Eh
Sum of electronic and thermal Energies -927.737715 Eh
Sum of electronic and thermal Enthalpies -927.736771 Eh
Sum of electronic and thermal Free Energies -927.819946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5703 -1.4169 -0.4925 2.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9478 -166.3644 -156.5480 -6.0207 -1.3988 4.1123

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