GENERAL INFO

Title: 000060393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Br 2 N 3 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: -1188.72808847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9475 -2.4731 -0.7961 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0625 -164.6966 -185.1255 -16.2117 -1.7148 6.6688

JOB |

Energies

Energy Value Units
SCF Done: -1188.72813642 Eh
Zero-point correction 0.353833 Eh
Thermal correction to Energy 0.380546 Eh
Thermal correction to Enthalpy 0.381490 Eh
Thermal correction to Gibbs Free Energy 0.290864 Eh
Sum of electronic and zero-point Energies -1188.374304 Eh
Sum of electronic and thermal Energies -1188.347591 Eh
Sum of electronic and thermal Enthalpies -1188.346647 Eh
Sum of electronic and thermal Free Energies -1188.437273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6768 -2.7799 0.0367 3.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7336 -157.0924 -186.8686 -10.8084 2.7707 -1.0234

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