GENERAL INFO

Title: 000117945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 1 N 6 O 8
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: -1717.27746527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9401 -5.6550 -1.2493 6.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4529 -206.6995 -204.2735 -15.8963 -25.0914 -14.2405

JOB |

Energies

Energy Value Units
SCF Done: -1717.27741275 Eh
Zero-point correction 0.426585 Eh
Thermal correction to Energy 0.462607 Eh
Thermal correction to Enthalpy 0.463551 Eh
Thermal correction to Gibbs Free Energy 0.353751 Eh
Sum of electronic and zero-point Energies -1716.850828 Eh
Sum of electronic and thermal Energies -1716.814806 Eh
Sum of electronic and thermal Enthalpies -1716.813862 Eh
Sum of electronic and thermal Free Energies -1716.923662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 3.8145 4.4599 6.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1535 -194.0006 -217.7455 -7.0511 30.9208 -3.1553

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