GENERAL INFO

Title: 000249664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO
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: -721.252530053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8062 -3.7324 0.0046 5.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0923 -105.6233 -118.8231 -12.8131 0.0155 -0.0165

JOB |

Energies

Energy Value Units
SCF Done: -721.252554850 Eh
Zero-point correction 0.227906 Eh
Thermal correction to Energy 0.242720 Eh
Thermal correction to Enthalpy 0.243665 Eh
Thermal correction to Gibbs Free Energy 0.184396 Eh
Sum of electronic and zero-point Energies -721.024649 Eh
Sum of electronic and thermal Energies -721.009834 Eh
Sum of electronic and thermal Enthalpies -721.008890 Eh
Sum of electronic and thermal Free Energies -721.068159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0227 3.4979 0.0001 5.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2386 -106.2329 -118.8234 17.1409 0.0006 -0.0003

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