GENERAL INFO

Title: 000180988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Br 1 O 4
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: -1279.04051469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 -4.4590 -0.7593 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2780 -164.5203 -185.1809 16.3252 0.3215 12.5534

JOB |

Energies

Energy Value Units
SCF Done: -1279.04043264 Eh
Zero-point correction 0.412187 Eh
Thermal correction to Energy 0.440453 Eh
Thermal correction to Enthalpy 0.441398 Eh
Thermal correction to Gibbs Free Energy 0.347629 Eh
Sum of electronic and zero-point Energies -1278.628246 Eh
Sum of electronic and thermal Energies -1278.599979 Eh
Sum of electronic and thermal Enthalpies -1278.599035 Eh
Sum of electronic and thermal Free Energies -1278.692804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9710 3.3778 0.4755 4.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9518 -157.7981 -186.6200 10.8539 8.8005 9.1399

Report data Creative Commons License
This HTML file Creative Commons License