GENERAL INFO

Title: 000259250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrClNO
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: -1102.10756376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8280 0.1691 -0.0017 1.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0724 -115.7768 -118.2751 16.7935 0.0086 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1102.10760418 Eh
Zero-point correction 0.163608 Eh
Thermal correction to Energy 0.177633 Eh
Thermal correction to Enthalpy 0.178578 Eh
Thermal correction to Gibbs Free Energy 0.121880 Eh
Sum of electronic and zero-point Energies -1101.943996 Eh
Sum of electronic and thermal Energies -1101.929971 Eh
Sum of electronic and thermal Enthalpies -1101.929027 Eh
Sum of electronic and thermal Free Energies -1101.985724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8243 0.1981 0.0017 1.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3287 -107.8942 -118.2759 -21.8197 -0.0072 0.0051

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