GENERAL INFO

Title: 000126454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 O 6
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: -1644.05355344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2530 3.6710 1.7679 4.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9430 -142.0427 -163.8386 15.8001 11.4445 -2.0350

JOB |

Energies

Energy Value Units
SCF Done: -1644.05351925 Eh
Zero-point correction 0.321008 Eh
Thermal correction to Energy 0.344873 Eh
Thermal correction to Enthalpy 0.345817 Eh
Thermal correction to Gibbs Free Energy 0.267143 Eh
Sum of electronic and zero-point Energies -1643.732511 Eh
Sum of electronic and thermal Energies -1643.708646 Eh
Sum of electronic and thermal Enthalpies -1643.707702 Eh
Sum of electronic and thermal Free Energies -1643.786376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9454 -3.8634 -1.7237 4.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8643 -139.9288 -163.5012 -17.0270 -12.0198 -1.7866

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