GENERAL INFO

Title: 000240471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO4
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: -1378.34631318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7650 -0.2672 -4.0201 5.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5574 -121.7602 -133.5300 1.4976 8.4257 -0.8037

JOB |

Energies

Energy Value Units
SCF Done: -1378.34630307 Eh
Zero-point correction 0.270490 Eh
Thermal correction to Energy 0.291658 Eh
Thermal correction to Enthalpy 0.292602 Eh
Thermal correction to Gibbs Free Energy 0.218677 Eh
Sum of electronic and zero-point Energies -1378.075813 Eh
Sum of electronic and thermal Energies -1378.054645 Eh
Sum of electronic and thermal Enthalpies -1378.053701 Eh
Sum of electronic and thermal Free Energies -1378.127626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3714 -4.2369 -1.0458 5.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2577 -131.8016 -123.3793 -8.8400 -4.0794 -3.9253

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