GENERAL INFO

Title: 000216578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClNO2
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: -1440.34922308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8036 -2.1460 -0.2452 2.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9705 -141.9523 -148.3918 9.8996 1.7050 3.3245

JOB |

Energies

Energy Value Units
SCF Done: -1440.34921836 Eh
Zero-point correction 0.394360 Eh
Thermal correction to Energy 0.417662 Eh
Thermal correction to Enthalpy 0.418606 Eh
Thermal correction to Gibbs Free Energy 0.339386 Eh
Sum of electronic and zero-point Energies -1439.954859 Eh
Sum of electronic and thermal Energies -1439.931557 Eh
Sum of electronic and thermal Enthalpies -1439.930613 Eh
Sum of electronic and thermal Free Energies -1440.009832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4894 -2.3717 0.2681 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3647 -156.1533 -148.5342 4.4333 3.4220 0.8144

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