GENERAL INFO

Title: 000154161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1455.53230223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3990 -1.9400 -0.6130 5.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6486 -135.9464 -151.7338 -7.3825 -8.0268 2.3130

JOB |

Energies

Energy Value Units
SCF Done: -1455.53231811 Eh
Zero-point correction 0.297189 Eh
Thermal correction to Energy 0.316311 Eh
Thermal correction to Enthalpy 0.317255 Eh
Thermal correction to Gibbs Free Energy 0.250665 Eh
Sum of electronic and zero-point Energies -1455.235129 Eh
Sum of electronic and thermal Energies -1455.216007 Eh
Sum of electronic and thermal Enthalpies -1455.215063 Eh
Sum of electronic and thermal Free Energies -1455.281653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4407 1.7060 -0.8798 5.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2015 -135.5898 -151.7435 -5.1176 8.5760 -3.6738

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