GENERAL INFO

Title: 000258445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Br3
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: -540.217249784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 -0.0185 -0.2315 0.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9936 -121.3207 -118.0658 2.5112 0.7300 2.4916

JOB |

Energies

Energy Value Units
SCF Done: -540.217229739 Eh
Zero-point correction 0.175603 Eh
Thermal correction to Energy 0.190716 Eh
Thermal correction to Enthalpy 0.191660 Eh
Thermal correction to Gibbs Free Energy 0.128600 Eh
Sum of electronic and zero-point Energies -540.041627 Eh
Sum of electronic and thermal Energies -540.026514 Eh
Sum of electronic and thermal Enthalpies -540.025570 Eh
Sum of electronic and thermal Free Energies -540.088630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7678 -0.0077 -0.1306 0.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4148 -121.5165 -118.1301 2.7458 0.6686 2.0017

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