GENERAL INFO

Title: 000288972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22BrNO
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: -955.462893650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2307 -1.5895 -3.3046 4.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9151 -148.5056 -152.8690 3.1277 10.6627 -16.3050

JOB |

Energies

Energy Value Units
SCF Done: -955.462864281 Eh
Zero-point correction 0.373629 Eh
Thermal correction to Energy 0.395442 Eh
Thermal correction to Enthalpy 0.396387 Eh
Thermal correction to Gibbs Free Energy 0.319183 Eh
Sum of electronic and zero-point Energies -955.089235 Eh
Sum of electronic and thermal Energies -955.067422 Eh
Sum of electronic and thermal Enthalpies -955.066478 Eh
Sum of electronic and thermal Free Energies -955.143682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6823 1.1985 2.9814 4.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8369 -150.1256 -145.9104 -6.5122 -11.5847 -12.0425

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