GENERAL INFO

Title: 000272378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Br2NO
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: -656.696880574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5554 -0.1357 -1.2064 1.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1844 -108.9143 -124.6824 -7.1750 2.3491 3.0871

JOB |

Energies

Energy Value Units
SCF Done: -656.696848420 Eh
Zero-point correction 0.184717 Eh
Thermal correction to Energy 0.199750 Eh
Thermal correction to Enthalpy 0.200694 Eh
Thermal correction to Gibbs Free Energy 0.141300 Eh
Sum of electronic and zero-point Energies -656.512132 Eh
Sum of electronic and thermal Energies -656.497098 Eh
Sum of electronic and thermal Enthalpies -656.496154 Eh
Sum of electronic and thermal Free Energies -656.555549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4753 0.5372 -1.1951 1.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9104 -105.1671 -124.8573 -7.9995 -4.3624 -1.4630

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