GENERAL INFO

Title: 000240347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClO3
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: -1380.56170777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6653 1.4657 -0.1178 4.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7026 -124.7858 -139.8518 -5.4020 4.6160 5.4476

JOB |

Energies

Energy Value Units
SCF Done: -1380.56178502 Eh
Zero-point correction 0.301151 Eh
Thermal correction to Energy 0.322028 Eh
Thermal correction to Enthalpy 0.322972 Eh
Thermal correction to Gibbs Free Energy 0.248404 Eh
Sum of electronic and zero-point Energies -1380.260634 Eh
Sum of electronic and thermal Energies -1380.239757 Eh
Sum of electronic and thermal Enthalpies -1380.238813 Eh
Sum of electronic and thermal Free Energies -1380.313381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7123 -1.3085 -0.0833 4.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3714 -124.6161 -141.2126 -4.6666 -4.3234 -4.3416

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