GENERAL INFO

Title: 000116782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Br 1 N 5 O 5
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: -1434.17546365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6029 0.2063 -2.7348 14.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1686 -172.1762 -203.4010 -27.5352 12.6416 -7.3025

JOB |

Energies

Energy Value Units
SCF Done: -1434.17549860 Eh
Zero-point correction 0.355817 Eh
Thermal correction to Energy 0.385322 Eh
Thermal correction to Enthalpy 0.386267 Eh
Thermal correction to Gibbs Free Energy 0.289278 Eh
Sum of electronic and zero-point Energies -1433.819682 Eh
Sum of electronic and thermal Energies -1433.790176 Eh
Sum of electronic and thermal Enthalpies -1433.789232 Eh
Sum of electronic and thermal Free Energies -1433.886221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5022 2.5743 -1.9646 14.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9216 -184.3666 -193.9798 -29.9658 -9.4939 17.2537

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