GENERAL INFO

Title: 000185337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 O 4
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: -1532.93573229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8765 -3.1769 0.6879 4.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7940 -135.7932 -154.0917 8.8498 0.4092 -1.2053

JOB |

Energies

Energy Value Units
SCF Done: -1532.93573104 Eh
Zero-point correction 0.340810 Eh
Thermal correction to Energy 0.364125 Eh
Thermal correction to Enthalpy 0.365069 Eh
Thermal correction to Gibbs Free Energy 0.284285 Eh
Sum of electronic and zero-point Energies -1532.594921 Eh
Sum of electronic and thermal Energies -1532.571606 Eh
Sum of electronic and thermal Enthalpies -1532.570662 Eh
Sum of electronic and thermal Free Energies -1532.651446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9908 -3.1053 0.5052 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5030 -135.9753 -154.1596 10.8049 -0.7423 -0.5141

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