GENERAL INFO

Title: 000112676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Br 2 N 5 O 5
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: -1411.39986033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3719 -0.5817 1.2728 11.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9176 -179.2803 -202.5437 0.7399 7.3985 -4.3492

JOB |

Energies

Energy Value Units
SCF Done: -1411.39978796 Eh
Zero-point correction 0.384905 Eh
Thermal correction to Energy 0.417280 Eh
Thermal correction to Enthalpy 0.418224 Eh
Thermal correction to Gibbs Free Energy 0.314457 Eh
Sum of electronic and zero-point Energies -1411.014882 Eh
Sum of electronic and thermal Energies -1410.982508 Eh
Sum of electronic and thermal Enthalpies -1410.981564 Eh
Sum of electronic and thermal Free Energies -1411.085331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4041 0.6791 0.8470 11.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9211 -185.0437 -197.1126 -8.3944 -4.7283 -10.7792

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