GENERAL INFO

Title: 000256736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Br2
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: -717.756781214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3652 3.1185 -0.0004 3.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5567 -120.2846 -141.8626 1.4701 -0.0007 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -717.756722662 Eh
Zero-point correction 0.217243 Eh
Thermal correction to Energy 0.232762 Eh
Thermal correction to Enthalpy 0.233706 Eh
Thermal correction to Gibbs Free Energy 0.172501 Eh
Sum of electronic and zero-point Energies -717.539480 Eh
Sum of electronic and thermal Energies -717.523961 Eh
Sum of electronic and thermal Enthalpies -717.523017 Eh
Sum of electronic and thermal Free Energies -717.584222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 3.1602 0.0004 3.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3190 -115.8809 -141.8615 0.7589 -0.0004 0.0035

Report data Creative Commons License
This HTML file Creative Commons License