GENERAL INFO

Title: 000297633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClO3
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: -1493.44973110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7931 -3.2766 3.1384 4.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2518 -148.2334 -151.5158 -0.6789 -0.2458 6.6927

JOB |

Energies

Energy Value Units
SCF Done: -1493.44973633 Eh
Zero-point correction 0.298938 Eh
Thermal correction to Energy 0.318706 Eh
Thermal correction to Enthalpy 0.319650 Eh
Thermal correction to Gibbs Free Energy 0.249643 Eh
Sum of electronic and zero-point Energies -1493.150799 Eh
Sum of electronic and thermal Energies -1493.131031 Eh
Sum of electronic and thermal Enthalpies -1493.130087 Eh
Sum of electronic and thermal Free Energies -1493.200094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5007 2.9036 -3.2458 4.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9756 -145.6467 -151.4561 4.0638 -0.9511 5.5923

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