GENERAL INFO

Title: 000117554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 1 N 6 O 7
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: -1642.14143560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2809 -2.5411 1.7867 12.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1375 -201.7034 -196.6678 13.1316 -3.5956 -4.5632

JOB |

Energies

Energy Value Units
SCF Done: -1642.14135543 Eh
Zero-point correction 0.423772 Eh
Thermal correction to Energy 0.458652 Eh
Thermal correction to Enthalpy 0.459596 Eh
Thermal correction to Gibbs Free Energy 0.351064 Eh
Sum of electronic and zero-point Energies -1641.717583 Eh
Sum of electronic and thermal Energies -1641.682703 Eh
Sum of electronic and thermal Enthalpies -1641.681759 Eh
Sum of electronic and thermal Free Energies -1641.790291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0124 -4.0259 -0.0526 12.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4447 -196.7717 -202.9273 -6.3776 5.4896 3.4655

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