GENERAL INFO

Title: 000169277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 O 5
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: -1606.97443090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2786 0.2448 -0.5706 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3764 -173.4859 -149.7049 -2.6191 1.2231 2.1401

JOB |

Energies

Energy Value Units
SCF Done: -1606.97441368 Eh
Zero-point correction 0.321644 Eh
Thermal correction to Energy 0.345396 Eh
Thermal correction to Enthalpy 0.346340 Eh
Thermal correction to Gibbs Free Energy 0.266052 Eh
Sum of electronic and zero-point Energies -1606.652770 Eh
Sum of electronic and thermal Energies -1606.629017 Eh
Sum of electronic and thermal Enthalpies -1606.628073 Eh
Sum of electronic and thermal Free Energies -1606.708362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2921 -0.1436 0.5496 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8346 -173.8605 -149.4830 1.5429 -1.0926 0.0522

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