GENERAL INFO

Title: 000014336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1
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: -513.489640897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4193 -0.3072 0.0000 2.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4750 -77.1769 -96.0519 1.3994 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -513.489649428 Eh
Zero-point correction 0.174669 Eh
Thermal correction to Energy 0.185325 Eh
Thermal correction to Enthalpy 0.186269 Eh
Thermal correction to Gibbs Free Energy 0.137137 Eh
Sum of electronic and zero-point Energies -513.314980 Eh
Sum of electronic and thermal Energies -513.304325 Eh
Sum of electronic and thermal Enthalpies -513.303381 Eh
Sum of electronic and thermal Free Energies -513.352512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4092 -0.3774 0.0000 2.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0674 -77.1414 -96.0520 -1.2504 -0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License