GENERAL INFO

Title: 000290888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br
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: -551.471689773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4390 0.0000 0.0000 2.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7505 -82.4707 -103.2150 0.0001 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -551.471689773 Eh
Zero-point correction 0.177955 Eh
Thermal correction to Energy 0.190755 Eh
Thermal correction to Enthalpy 0.191699 Eh
Thermal correction to Gibbs Free Energy 0.135177 Eh
Sum of electronic and zero-point Energies -551.293735 Eh
Sum of electronic and thermal Energies -551.280935 Eh
Sum of electronic and thermal Enthalpies -551.279991 Eh
Sum of electronic and thermal Free Energies -551.336513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4390 0.0000 0.0000 2.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0540 -82.4707 -103.2150 0.0000 -0.0003 0.0001

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