GENERAL INFO

Title: 000271411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO2
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: -1322.65884088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0181 1.1791 -0.6975 3.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1342 -120.2110 -131.6304 -1.3120 13.5775 4.1952

JOB |

Energies

Energy Value Units
SCF Done: -1322.65882386 Eh
Zero-point correction 0.309108 Eh
Thermal correction to Energy 0.330132 Eh
Thermal correction to Enthalpy 0.331077 Eh
Thermal correction to Gibbs Free Energy 0.255120 Eh
Sum of electronic and zero-point Energies -1322.349716 Eh
Sum of electronic and thermal Energies -1322.328691 Eh
Sum of electronic and thermal Enthalpies -1322.327747 Eh
Sum of electronic and thermal Free Energies -1322.403704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9947 -1.2843 0.6046 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6675 -119.8785 -132.1325 0.3906 -14.3486 3.8614

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