GENERAL INFO

Title: 000040249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1570.10954710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4819 0.9605 1.7921 4.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7321 -140.5952 -155.2347 1.5274 -3.9522 -7.7859

JOB |

Energies

Energy Value Units
SCF Done: -1570.10956737 Eh
Zero-point correction 0.335802 Eh
Thermal correction to Energy 0.360704 Eh
Thermal correction to Enthalpy 0.361648 Eh
Thermal correction to Gibbs Free Energy 0.277899 Eh
Sum of electronic and zero-point Energies -1569.773765 Eh
Sum of electronic and thermal Energies -1569.748863 Eh
Sum of electronic and thermal Enthalpies -1569.747919 Eh
Sum of electronic and thermal Free Energies -1569.831669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3292 1.3060 -1.9436 4.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8655 -140.0528 -155.5372 -1.9904 -2.2276 7.7141

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