GENERAL INFO

Title: 000259932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159869
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: -642.731771601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5103 2.7202 0.0022 5.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8449 -102.2766 -106.7347 9.7693 0.0119 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -642.731839829 Eh
Zero-point correction 0.172773 Eh
Thermal correction to Energy 0.185621 Eh
Thermal correction to Enthalpy 0.186565 Eh
Thermal correction to Gibbs Free Energy 0.132662 Eh
Sum of electronic and zero-point Energies -642.559067 Eh
Sum of electronic and thermal Energies -642.546219 Eh
Sum of electronic and thermal Enthalpies -642.545274 Eh
Sum of electronic and thermal Free Energies -642.599178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9469 -3.4888 0.0022 5.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5786 -99.3650 -106.7355 16.7263 -0.0133 -0.0011

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