GENERAL INFO

Title: 000040248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1648.60653495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2085 1.5232 -1.9318 4.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3131 -139.5206 -173.3614 -10.5697 2.8471 2.8600

JOB |

Energies

Energy Value Units
SCF Done: -1648.60651605 Eh
Zero-point correction 0.391268 Eh
Thermal correction to Energy 0.418289 Eh
Thermal correction to Enthalpy 0.419234 Eh
Thermal correction to Gibbs Free Energy 0.330200 Eh
Sum of electronic and zero-point Energies -1648.215248 Eh
Sum of electronic and thermal Energies -1648.188227 Eh
Sum of electronic and thermal Enthalpies -1648.187282 Eh
Sum of electronic and thermal Free Energies -1648.276316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1620 -1.5556 2.0050 4.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6140 -138.9826 -173.3225 9.1914 -1.7575 3.2260

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