GENERAL INFO

Title: 000127801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 Br 1 N 5 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: -1701.33513930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9262 8.9197 13.7363 16.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3824 -188.7318 -227.0701 -11.2238 -13.1765 1.9687

JOB |

Energies

Energy Value Units
SCF Done: -1701.33508802 Eh
Zero-point correction 0.429727 Eh
Thermal correction to Energy 0.464557 Eh
Thermal correction to Enthalpy 0.465501 Eh
Thermal correction to Gibbs Free Energy 0.352416 Eh
Sum of electronic and zero-point Energies -1700.905361 Eh
Sum of electronic and thermal Energies -1700.870531 Eh
Sum of electronic and thermal Enthalpies -1700.869587 Eh
Sum of electronic and thermal Free Energies -1700.982672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7484 8.7993 13.1140 16.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4395 -180.7659 -223.6473 4.6941 -4.2976 7.4559

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