GENERAL INFO

Title: 000132085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 Br 2 N 3 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: -1756.72912600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1022 -5.4407 -0.0188 8.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9978 -272.4190 -236.7606 0.4887 0.2830 14.7014

JOB |

Energies

Energy Value Units
SCF Done: -1756.72905745 Eh
Zero-point correction 0.429718 Eh
Thermal correction to Energy 0.465125 Eh
Thermal correction to Enthalpy 0.466069 Eh
Thermal correction to Gibbs Free Energy 0.357695 Eh
Sum of electronic and zero-point Energies -1756.299340 Eh
Sum of electronic and thermal Energies -1756.263933 Eh
Sum of electronic and thermal Enthalpies -1756.262988 Eh
Sum of electronic and thermal Free Energies -1756.371363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7376 -5.7736 -0.7665 8.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1824 -263.9216 -245.9297 -5.7293 1.1243 -22.3702

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