GENERAL INFO

Title: 000231537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20Br2O2
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: -1178.41306164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3823 3.3996 0.0004 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5830 -178.8201 -178.9618 8.1155 2.3607 2.2747

JOB |

Energies

Energy Value Units
SCF Done: -1178.41297055 Eh
Zero-point correction 0.378637 Eh
Thermal correction to Energy 0.405409 Eh
Thermal correction to Enthalpy 0.406353 Eh
Thermal correction to Gibbs Free Energy 0.318387 Eh
Sum of electronic and zero-point Energies -1178.034334 Eh
Sum of electronic and thermal Energies -1178.007562 Eh
Sum of electronic and thermal Enthalpies -1178.006618 Eh
Sum of electronic and thermal Free Energies -1178.094584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 3.4056 -0.2555 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4502 -177.1689 -179.3139 5.6626 0.3717 2.8678

Report data Creative Commons License
This HTML file Creative Commons License