GENERAL INFO

Title: 000181899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Cl 2 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: -2185.01369657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3422 -2.6222 0.6682 2.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8610 -187.8148 -200.3868 -8.6173 -3.6395 4.5519

JOB |

Energies

Energy Value Units
SCF Done: -2185.01365709 Eh
Zero-point correction 0.402849 Eh
Thermal correction to Energy 0.432194 Eh
Thermal correction to Enthalpy 0.433138 Eh
Thermal correction to Gibbs Free Energy 0.337415 Eh
Sum of electronic and zero-point Energies -2184.610808 Eh
Sum of electronic and thermal Energies -2184.581463 Eh
Sum of electronic and thermal Enthalpies -2184.580519 Eh
Sum of electronic and thermal Free Energies -2184.676242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7002 0.3853 0.0589 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4416 -178.4724 -199.0700 -8.3256 5.0265 -1.3006

Report data Creative Commons License
This HTML file Creative Commons License