GENERAL INFO

Title: 000272648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H15ClO6
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: -1947.27594238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0020 -1.9336 6.4205 8.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6900 -216.1332 -211.9848 19.5167 -14.0414 -15.3853

JOB |

Energies

Energy Value Units
SCF Done: -1947.27596404 Eh
Zero-point correction 0.343696 Eh
Thermal correction to Energy 0.372020 Eh
Thermal correction to Enthalpy 0.372964 Eh
Thermal correction to Gibbs Free Energy 0.282234 Eh
Sum of electronic and zero-point Energies -1946.932268 Eh
Sum of electronic and thermal Energies -1946.903944 Eh
Sum of electronic and thermal Enthalpies -1946.903000 Eh
Sum of electronic and thermal Free Energies -1946.993730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5877 -0.9603 -6.1517 8.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2852 -222.5061 -205.0561 -10.7237 -24.8134 14.9496

Report data Creative Commons License
This HTML file Creative Commons License