GENERAL INFO

Title: 000019402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 Cl 1 O 3
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: -1569.64881476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2461 1.3460 -1.5639 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6788 -166.5694 -163.3974 8.4296 0.5047 -1.6914

JOB |

Energies

Energy Value Units
SCF Done: -1569.64885620 Eh
Zero-point correction 0.309531 Eh
Thermal correction to Energy 0.332133 Eh
Thermal correction to Enthalpy 0.333077 Eh
Thermal correction to Gibbs Free Energy 0.252793 Eh
Sum of electronic and zero-point Energies -1569.339325 Eh
Sum of electronic and thermal Energies -1569.316723 Eh
Sum of electronic and thermal Enthalpies -1569.315779 Eh
Sum of electronic and thermal Free Energies -1569.396063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3615 0.6739 1.6774 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4120 -163.3426 -163.3000 -12.2171 1.2802 1.6230

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