GENERAL INFO

Title: 000260264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClN2O2
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: -1456.39161924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0779 -0.6019 0.0171 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3364 -149.4962 -143.4928 19.4583 -4.6435 -2.2183

JOB |

Energies

Energy Value Units
SCF Done: -1456.39155480 Eh
Zero-point correction 0.384704 Eh
Thermal correction to Energy 0.407224 Eh
Thermal correction to Enthalpy 0.408168 Eh
Thermal correction to Gibbs Free Energy 0.328785 Eh
Sum of electronic and zero-point Energies -1456.006851 Eh
Sum of electronic and thermal Energies -1455.984331 Eh
Sum of electronic and thermal Enthalpies -1455.983386 Eh
Sum of electronic and thermal Free Energies -1456.062770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 -0.5335 -0.0835 3.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0134 -150.0190 -143.9725 20.9212 -4.2166 -2.1508

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