GENERAL INFO

Title: 000297058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30BrN3O2
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: -1182.90576825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4962 3.8835 0.8563 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8562 -178.0253 -182.6321 20.3417 -15.5572 2.1847

JOB |

Energies

Energy Value Units
SCF Done: -1182.90572316 Eh
Zero-point correction 0.485627 Eh
Thermal correction to Energy 0.512841 Eh
Thermal correction to Enthalpy 0.513785 Eh
Thermal correction to Gibbs Free Energy 0.426782 Eh
Sum of electronic and zero-point Energies -1182.420096 Eh
Sum of electronic and thermal Energies -1182.392882 Eh
Sum of electronic and thermal Enthalpies -1182.391938 Eh
Sum of electronic and thermal Free Energies -1182.478941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0295 -3.3646 2.7472 5.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0346 -183.8186 -180.0874 22.3873 3.7369 -3.1444

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