GENERAL INFO

Title: 000106141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Br 2 N 4 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: -1508.55929016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2578 -0.0143 0.2001 13.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8168 -201.3789 -218.3317 2.6065 4.5591 -25.0081

JOB |

Energies

Energy Value Units
SCF Done: -1508.55921991 Eh
Zero-point correction 0.403574 Eh
Thermal correction to Energy 0.438140 Eh
Thermal correction to Enthalpy 0.439084 Eh
Thermal correction to Gibbs Free Energy 0.325440 Eh
Sum of electronic and zero-point Energies -1508.155646 Eh
Sum of electronic and thermal Energies -1508.121080 Eh
Sum of electronic and thermal Enthalpies -1508.120136 Eh
Sum of electronic and thermal Free Energies -1508.233780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2580 -0.0328 -0.0072 13.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4380 -192.2846 -227.5679 -1.3498 5.9242 19.7279

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