GENERAL INFO

Title: 000154298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 5
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: -526.495107072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0275 -0.0003 -0.0003 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2970 -144.7753 -139.4261 0.0027 0.0000 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -526.495107068 Eh
Zero-point correction 0.126289 Eh
Thermal correction to Energy 0.143473 Eh
Thermal correction to Enthalpy 0.144417 Eh
Thermal correction to Gibbs Free Energy 0.075598 Eh
Sum of electronic and zero-point Energies -526.368818 Eh
Sum of electronic and thermal Energies -526.351634 Eh
Sum of electronic and thermal Enthalpies -526.350690 Eh
Sum of electronic and thermal Free Energies -526.419509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0275 0.0000 0.0003 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8303 -144.7753 -139.4261 -0.0009 -0.0004 0.0034

Report data Creative Commons License
This HTML file Creative Commons License