GENERAL INFO

Title: 000271226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Br
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: -592.003341319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0878 -0.2318 2.5604 3.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4778 -90.9334 -110.6733 1.8081 12.5194 -1.4580

JOB |

Energies

Energy Value Units
SCF Done: -592.003356654 Eh
Zero-point correction 0.230495 Eh
Thermal correction to Energy 0.244033 Eh
Thermal correction to Enthalpy 0.244977 Eh
Thermal correction to Gibbs Free Energy 0.188506 Eh
Sum of electronic and zero-point Energies -591.772862 Eh
Sum of electronic and thermal Energies -591.759324 Eh
Sum of electronic and thermal Enthalpies -591.758380 Eh
Sum of electronic and thermal Free Energies -591.814851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3681 -0.5744 2.2431 3.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4155 -90.9157 -106.8245 0.6162 10.1862 1.1440

Report data Creative Commons License
This HTML file Creative Commons License