GENERAL INFO

Title: 000184652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 2 N 1 O 3
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: -1155.35691915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 0.8677 -1.2134 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7180 -175.4298 -191.3430 -12.8074 -9.1204 -11.0740

JOB |

Energies

Energy Value Units
SCF Done: -1155.35680025 Eh
Zero-point correction 0.349091 Eh
Thermal correction to Energy 0.377136 Eh
Thermal correction to Enthalpy 0.378080 Eh
Thermal correction to Gibbs Free Energy 0.283424 Eh
Sum of electronic and zero-point Energies -1155.007709 Eh
Sum of electronic and thermal Energies -1154.979664 Eh
Sum of electronic and thermal Enthalpies -1154.978720 Eh
Sum of electronic and thermal Free Energies -1155.073376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5378 0.0135 0.2188 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0966 -187.3522 -179.5835 16.9357 -11.1943 8.5912

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