GENERAL INFO

Title: 000299671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192279
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: -1032.98198066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1853 -1.3467 1.9284 5.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2299 -141.8593 -130.7290 11.7200 -10.4794 -2.5485

JOB |

Energies

Energy Value Units
SCF Done: -1032.98192059 Eh
Zero-point correction 0.368718 Eh
Thermal correction to Energy 0.390502 Eh
Thermal correction to Enthalpy 0.391446 Eh
Thermal correction to Gibbs Free Energy 0.314388 Eh
Sum of electronic and zero-point Energies -1032.613203 Eh
Sum of electronic and thermal Energies -1032.591419 Eh
Sum of electronic and thermal Enthalpies -1032.590475 Eh
Sum of electronic and thermal Free Energies -1032.667532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1696 -2.0882 -1.1532 5.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6573 -138.4688 -133.9668 -15.0141 -4.5949 6.2068

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