GENERAL INFO

Title: 000211556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22BrN3O2
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: -1178.05378059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3374 -0.0593 1.1111 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7069 -175.1467 -174.2864 -1.4028 -10.4080 2.3174

JOB |

Energies

Energy Value Units
SCF Done: -1178.05377529 Eh
Zero-point correction 0.395663 Eh
Thermal correction to Energy 0.420496 Eh
Thermal correction to Enthalpy 0.421441 Eh
Thermal correction to Gibbs Free Energy 0.336044 Eh
Sum of electronic and zero-point Energies -1177.658112 Eh
Sum of electronic and thermal Energies -1177.633279 Eh
Sum of electronic and thermal Enthalpies -1177.632335 Eh
Sum of electronic and thermal Free Energies -1177.717731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 -4.3855 0.9041 4.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1872 -167.2947 -175.2085 -1.6986 -1.8389 -10.4085

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