GENERAL INFO

Title: 000211458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O3
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: -1032.88284739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1383 -2.2137 -3.3454 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0969 -138.4615 -144.1319 -10.5919 -23.5928 6.8578

JOB |

Energies

Energy Value Units
SCF Done: -1032.88283644 Eh
Zero-point correction 0.366992 Eh
Thermal correction to Energy 0.389503 Eh
Thermal correction to Enthalpy 0.390448 Eh
Thermal correction to Gibbs Free Energy 0.314126 Eh
Sum of electronic and zero-point Energies -1032.515844 Eh
Sum of electronic and thermal Energies -1032.493333 Eh
Sum of electronic and thermal Enthalpies -1032.492389 Eh
Sum of electronic and thermal Free Energies -1032.568710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9810 2.0189 -3.6452 5.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7455 -140.7327 -143.8093 -8.7047 25.2487 -5.9811

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