GENERAL INFO

Title: 000275755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16BrNO2
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: -1027.03227630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2235 3.5657 -2.2687 4.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5831 -137.2776 -160.4856 -2.0533 -12.3380 1.1925

JOB |

Energies

Energy Value Units
SCF Done: -1027.03230212 Eh
Zero-point correction 0.309177 Eh
Thermal correction to Energy 0.331200 Eh
Thermal correction to Enthalpy 0.332144 Eh
Thermal correction to Gibbs Free Energy 0.252984 Eh
Sum of electronic and zero-point Energies -1026.723125 Eh
Sum of electronic and thermal Energies -1026.701102 Eh
Sum of electronic and thermal Enthalpies -1026.700158 Eh
Sum of electronic and thermal Free Energies -1026.779318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 2.6744 -2.9601 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7564 -139.8529 -155.2986 -6.6910 -12.7592 -5.1939

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