GENERAL INFO

Title: 000271582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18BrNO
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: -953.095320809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3556 -0.5150 1.9860 2.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2516 -137.9288 -141.4921 1.6454 -3.7219 -0.2006

JOB |

Energies

Energy Value Units
SCF Done: -953.095188009 Eh
Zero-point correction 0.327364 Eh
Thermal correction to Energy 0.348360 Eh
Thermal correction to Enthalpy 0.349304 Eh
Thermal correction to Gibbs Free Energy 0.273074 Eh
Sum of electronic and zero-point Energies -952.767824 Eh
Sum of electronic and thermal Energies -952.746828 Eh
Sum of electronic and thermal Enthalpies -952.745884 Eh
Sum of electronic and thermal Free Energies -952.822114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6014 -0.5411 1.7863 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9344 -137.7766 -140.9720 -0.5845 0.2362 -0.2147

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