GENERAL INFO

Title: 000111786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Br 1 N 6 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.98382913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.1828 0.7123 -3.1441 32.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8625 -153.2770 -205.1328 48.4099 -3.7517 -2.9262

JOB |

Energies

Energy Value Units
SCF Done: -1491.98377764 Eh
Zero-point correction 0.414277 Eh
Thermal correction to Energy 0.445772 Eh
Thermal correction to Enthalpy 0.446716 Eh
Thermal correction to Gibbs Free Energy 0.344460 Eh
Sum of electronic and zero-point Energies -1491.569501 Eh
Sum of electronic and thermal Energies -1491.538005 Eh
Sum of electronic and thermal Enthalpies -1491.537061 Eh
Sum of electronic and thermal Free Energies -1491.639318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.7948 0.9404 -4.0301 34.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2292 -157.4987 -201.0141 52.8694 -18.8221 -16.9787

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