GENERAL INFO

Title: 000035850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1608.14601905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9010 3.9479 1.5411 6.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2036 -134.9454 -163.3939 26.5891 17.7742 6.8710

JOB |

Energies

Energy Value Units
SCF Done: -1608.14603294 Eh
Zero-point correction 0.343509 Eh
Thermal correction to Energy 0.368964 Eh
Thermal correction to Enthalpy 0.369908 Eh
Thermal correction to Gibbs Free Energy 0.283992 Eh
Sum of electronic and zero-point Energies -1607.802524 Eh
Sum of electronic and thermal Energies -1607.777069 Eh
Sum of electronic and thermal Enthalpies -1607.776125 Eh
Sum of electronic and thermal Free Energies -1607.862041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4549 4.6981 -0.2691 6.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7028 -140.4312 -164.2421 -30.2756 9.0966 0.9816

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