GENERAL INFO

Title: 000263371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.12970722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0446 0.1954 3.6074 3.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3149 -94.0585 -107.4637 1.6718 0.5475 -0.0979

JOB |

Energies

Energy Value Units
SCF Done: -1115.12972085 Eh
Zero-point correction 0.271556 Eh
Thermal correction to Energy 0.287270 Eh
Thermal correction to Enthalpy 0.288214 Eh
Thermal correction to Gibbs Free Energy 0.229270 Eh
Sum of electronic and zero-point Energies -1114.858165 Eh
Sum of electronic and thermal Energies -1114.842451 Eh
Sum of electronic and thermal Enthalpies -1114.841507 Eh
Sum of electronic and thermal Free Energies -1114.900451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2328 0.3096 -3.5395 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6388 -94.6735 -106.1793 -1.4004 -0.7280 2.0698

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