GENERAL INFO

Title: 000264471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17ClO
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: -1458.62065915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1254 0.0739 2.2654 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2135 -148.9763 -159.9630 -6.2237 1.0527 -1.5515

JOB |

Energies

Energy Value Units
SCF Done: -1458.62060449 Eh
Zero-point correction 0.331317 Eh
Thermal correction to Energy 0.352384 Eh
Thermal correction to Enthalpy 0.353328 Eh
Thermal correction to Gibbs Free Energy 0.279123 Eh
Sum of electronic and zero-point Energies -1458.289287 Eh
Sum of electronic and thermal Energies -1458.268220 Eh
Sum of electronic and thermal Enthalpies -1458.267276 Eh
Sum of electronic and thermal Free Energies -1458.341481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1784 0.0973 2.2139 3.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9387 -149.5757 -160.3748 -4.0415 0.9232 -0.3958

Report data Creative Commons License
This HTML file Creative Commons License