GENERAL INFO

Title: 000281886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17BrN2O4
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: -1270.74108220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1299 -0.9039 0.9373 3.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3713 -171.1374 -174.7123 -9.3325 -1.5472 3.3264

JOB |

Energies

Energy Value Units
SCF Done: -1270.74124309 Eh
Zero-point correction 0.341174 Eh
Thermal correction to Energy 0.366577 Eh
Thermal correction to Enthalpy 0.367521 Eh
Thermal correction to Gibbs Free Energy 0.284501 Eh
Sum of electronic and zero-point Energies -1270.400069 Eh
Sum of electronic and thermal Energies -1270.374666 Eh
Sum of electronic and thermal Enthalpies -1270.373722 Eh
Sum of electronic and thermal Free Energies -1270.456742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1329 0.6735 1.1057 3.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4916 -173.2131 -174.8946 -4.9424 0.2764 -3.5210

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