GENERAL INFO

Title: 000222777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26ClNO
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: -1366.41852610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2109 -0.3270 -3.5926 4.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0548 -140.9802 -137.7452 -3.4151 1.9132 -2.8322

JOB |

Energies

Energy Value Units
SCF Done: -1366.41852500 Eh
Zero-point correction 0.410854 Eh
Thermal correction to Energy 0.434710 Eh
Thermal correction to Enthalpy 0.435654 Eh
Thermal correction to Gibbs Free Energy 0.354346 Eh
Sum of electronic and zero-point Energies -1366.007671 Eh
Sum of electronic and thermal Energies -1365.983815 Eh
Sum of electronic and thermal Enthalpies -1365.982871 Eh
Sum of electronic and thermal Free Energies -1366.064179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0773 -2.4282 -0.8946 4.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6736 -141.8595 -137.0802 -3.5232 -5.5447 0.5886

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