GENERAL INFO

Title: 000180014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 4 N 3 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: -1406.07006219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0772 -5.5965 -4.1128 8.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3050 -240.0182 -235.1945 15.8155 0.4379 -10.3380

JOB |

Energies

Energy Value Units
SCF Done: -1406.06979533 Eh
Zero-point correction 0.410003 Eh
Thermal correction to Energy 0.445560 Eh
Thermal correction to Enthalpy 0.446504 Eh
Thermal correction to Gibbs Free Energy 0.334506 Eh
Sum of electronic and zero-point Energies -1405.659793 Eh
Sum of electronic and thermal Energies -1405.624235 Eh
Sum of electronic and thermal Enthalpies -1405.623291 Eh
Sum of electronic and thermal Free Energies -1405.735290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3083 6.1725 3.9724 8.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6905 -246.7270 -235.2529 -9.6432 0.5609 -10.6191

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