GENERAL INFO

Title: 000158884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 4 N 3 O 6
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: -1481.19254080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5438 -1.0924 -2.3951 6.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2709 -241.5237 -231.8821 -9.2975 15.9117 -10.0739

JOB |

Energies

Energy Value Units
SCF Done: -1481.19258275 Eh
Zero-point correction 0.413579 Eh
Thermal correction to Energy 0.450962 Eh
Thermal correction to Enthalpy 0.451906 Eh
Thermal correction to Gibbs Free Energy 0.335076 Eh
Sum of electronic and zero-point Energies -1480.779004 Eh
Sum of electronic and thermal Energies -1480.741621 Eh
Sum of electronic and thermal Enthalpies -1480.740677 Eh
Sum of electronic and thermal Free Energies -1480.857507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1136 2.6795 -2.0845 6.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6915 -237.9360 -229.2010 -9.9634 -11.5469 14.5716

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