GENERAL INFO

Title: 000121751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 O 4
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: -1455.65856668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4267 -0.0678 -4.1151 4.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8346 -136.2281 -139.2704 15.3745 -7.9321 0.3185

JOB |

Energies

Energy Value Units
SCF Done: -1455.65858920 Eh
Zero-point correction 0.303854 Eh
Thermal correction to Energy 0.325703 Eh
Thermal correction to Enthalpy 0.326647 Eh
Thermal correction to Gibbs Free Energy 0.251937 Eh
Sum of electronic and zero-point Energies -1455.354735 Eh
Sum of electronic and thermal Energies -1455.332887 Eh
Sum of electronic and thermal Enthalpies -1455.331942 Eh
Sum of electronic and thermal Free Energies -1455.406653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5218 -1.0168 -3.9524 4.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1416 -121.0810 -141.4492 2.6804 8.3366 4.6911

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