GENERAL INFO

Title: 000288857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrCl
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: -1089.36259935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6909 -4.2074 0.7490 4.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5021 -125.7511 -109.0176 0.0409 7.6633 1.5275

JOB |

Energies

Energy Value Units
SCF Done: -1089.36260477 Eh
Zero-point correction 0.224929 Eh
Thermal correction to Energy 0.240595 Eh
Thermal correction to Enthalpy 0.241539 Eh
Thermal correction to Gibbs Free Energy 0.179413 Eh
Sum of electronic and zero-point Energies -1089.137676 Eh
Sum of electronic and thermal Energies -1089.122010 Eh
Sum of electronic and thermal Enthalpies -1089.121066 Eh
Sum of electronic and thermal Free Energies -1089.183192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5668 4.1199 -1.2036 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4076 -118.1820 -110.5915 -1.9524 -7.1699 4.4007

Report data Creative Commons License
This HTML file Creative Commons License