GENERAL INFO

Title: 000270348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173113
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: -1032.86838096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2470 3.7570 -1.2411 4.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2200 -137.6989 -128.5942 -17.3566 -18.2503 -0.9258

JOB |

Energies

Energy Value Units
SCF Done: -1032.86830487 Eh
Zero-point correction 0.368546 Eh
Thermal correction to Energy 0.388900 Eh
Thermal correction to Enthalpy 0.389844 Eh
Thermal correction to Gibbs Free Energy 0.321178 Eh
Sum of electronic and zero-point Energies -1032.499759 Eh
Sum of electronic and thermal Energies -1032.479405 Eh
Sum of electronic and thermal Enthalpies -1032.478461 Eh
Sum of electronic and thermal Free Energies -1032.547127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1737 2.2482 3.3049 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7535 -136.3750 -131.5449 25.0548 -3.8314 -4.5154

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