GENERAL INFO

Title: 000262273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br4O2
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: -741.344481982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7066 1.3326 -0.9578 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7563 -143.6976 -159.8272 -7.6692 1.7906 -3.8158

JOB |

Energies

Energy Value Units
SCF Done: -741.344526002 Eh
Zero-point correction 0.178364 Eh
Thermal correction to Energy 0.198222 Eh
Thermal correction to Enthalpy 0.199167 Eh
Thermal correction to Gibbs Free Energy 0.122172 Eh
Sum of electronic and zero-point Energies -741.166162 Eh
Sum of electronic and thermal Energies -741.146304 Eh
Sum of electronic and thermal Enthalpies -741.145359 Eh
Sum of electronic and thermal Free Energies -741.222354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7395 1.2617 -1.0265 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8690 -142.4975 -160.0211 -6.2988 1.1334 -3.9837

Report data Creative Commons License
This HTML file Creative Commons License