GENERAL INFO

Title: 000217836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClO5
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: -1532.02800920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2955 -1.2490 -1.9645 2.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5547 -154.7749 -144.4486 1.2071 -1.2938 8.1244

JOB |

Energies

Energy Value Units
SCF Done: -1532.02806250 Eh
Zero-point correction 0.332773 Eh
Thermal correction to Energy 0.356332 Eh
Thermal correction to Enthalpy 0.357277 Eh
Thermal correction to Gibbs Free Energy 0.275938 Eh
Sum of electronic and zero-point Energies -1531.695290 Eh
Sum of electronic and thermal Energies -1531.671730 Eh
Sum of electronic and thermal Enthalpies -1531.670786 Eh
Sum of electronic and thermal Free Energies -1531.752125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1846 -1.3720 -1.9524 2.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0717 -151.4387 -145.1166 -1.0697 -8.7723 -0.8618

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