GENERAL INFO

Title: 000267860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO
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: -642.675582868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3997 0.5563 0.0000 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1334 -83.2356 -106.8581 1.5102 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -642.675551948 Eh
Zero-point correction 0.172035 Eh
Thermal correction to Energy 0.184604 Eh
Thermal correction to Enthalpy 0.185549 Eh
Thermal correction to Gibbs Free Energy 0.132108 Eh
Sum of electronic and zero-point Energies -642.503517 Eh
Sum of electronic and thermal Energies -642.490948 Eh
Sum of electronic and thermal Enthalpies -642.490003 Eh
Sum of electronic and thermal Free Energies -642.543444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4598 0.1179 0.0000 2.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4323 -83.1352 -106.8590 -1.2889 -0.0001 0.0006

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