GENERAL INFO

Title: 000222355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO2
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: -1267.36312291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2191 -0.5997 -2.2422 3.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4743 -119.5131 -122.6800 6.6121 9.9167 -0.1969

JOB |

Energies

Energy Value Units
SCF Done: -1267.36308521 Eh
Zero-point correction 0.292282 Eh
Thermal correction to Energy 0.310487 Eh
Thermal correction to Enthalpy 0.311431 Eh
Thermal correction to Gibbs Free Energy 0.243396 Eh
Sum of electronic and zero-point Energies -1267.070804 Eh
Sum of electronic and thermal Energies -1267.052598 Eh
Sum of electronic and thermal Enthalpies -1267.051654 Eh
Sum of electronic and thermal Free Energies -1267.119689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3468 -1.0542 1.8543 3.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0586 -118.6361 -121.7539 -6.9960 5.7739 0.1101

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