GENERAL INFO

Title: 000103180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Br 1 N 5 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: -1509.31635843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0710 0.8385 2.6157 17.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1211 -195.7368 -185.2579 12.8185 -6.1477 -6.7651

JOB |

Energies

Energy Value Units
SCF Done: -1509.31633430 Eh
Zero-point correction 0.360410 Eh
Thermal correction to Energy 0.390659 Eh
Thermal correction to Enthalpy 0.391603 Eh
Thermal correction to Gibbs Free Energy 0.292782 Eh
Sum of electronic and zero-point Energies -1508.955924 Eh
Sum of electronic and thermal Energies -1508.925676 Eh
Sum of electronic and thermal Enthalpies -1508.924732 Eh
Sum of electronic and thermal Free Energies -1509.023552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8713 -3.0164 -2.2781 17.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8883 -185.3865 -198.4970 -16.0607 9.8120 -2.4362

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