GENERAL INFO

Title: 000207184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O2
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: -1013.05922679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8580 -0.8722 0.7171 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4291 -127.2979 -139.1177 -2.1801 -5.1781 1.1899

JOB |

Energies

Energy Value Units
SCF Done: -1013.05923275 Eh
Zero-point correction 0.380515 Eh
Thermal correction to Energy 0.401805 Eh
Thermal correction to Enthalpy 0.402749 Eh
Thermal correction to Gibbs Free Energy 0.327116 Eh
Sum of electronic and zero-point Energies -1012.678717 Eh
Sum of electronic and thermal Energies -1012.657428 Eh
Sum of electronic and thermal Enthalpies -1012.656484 Eh
Sum of electronic and thermal Free Energies -1012.732117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8703 -0.8680 0.6321 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9190 -127.5737 -138.8398 -1.5211 -5.4706 2.2313

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