GENERAL INFO

Title: 000298411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25ClN2O2
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: -1457.58982564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5256 -0.0090 -0.4819 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9700 -149.0938 -157.7630 -9.2147 12.0720 -3.7332

JOB |

Energies

Energy Value Units
SCF Done: -1457.58968961 Eh
Zero-point correction 0.408957 Eh
Thermal correction to Energy 0.430827 Eh
Thermal correction to Enthalpy 0.431772 Eh
Thermal correction to Gibbs Free Energy 0.354618 Eh
Sum of electronic and zero-point Energies -1457.180733 Eh
Sum of electronic and thermal Energies -1457.158862 Eh
Sum of electronic and thermal Enthalpies -1457.157918 Eh
Sum of electronic and thermal Free Energies -1457.235072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3838 -0.5691 -0.7717 2.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1261 -144.1689 -157.1290 -12.6393 -6.9081 1.2296

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