GENERAL INFO

Title: 000191066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 O 3
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: -1380.59098676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1816 -1.7791 -2.0590 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3273 -132.6874 -134.9185 -3.0070 2.8443 1.0666

JOB |

Energies

Energy Value Units
SCF Done: -1380.59092929 Eh
Zero-point correction 0.302806 Eh
Thermal correction to Energy 0.323722 Eh
Thermal correction to Enthalpy 0.324666 Eh
Thermal correction to Gibbs Free Energy 0.249891 Eh
Sum of electronic and zero-point Energies -1380.288124 Eh
Sum of electronic and thermal Energies -1380.267208 Eh
Sum of electronic and thermal Enthalpies -1380.266264 Eh
Sum of electronic and thermal Free Energies -1380.341038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0222 2.7575 -0.8915 4.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8847 -132.1494 -135.2270 0.1949 -4.1899 0.5764

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