GENERAL INFO

Title: 000154361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 2
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: -1010.70827949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9675 2.6482 -0.8688 5.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0660 -115.3177 -139.5926 -7.2278 4.6358 5.8628

JOB |

Energies

Energy Value Units
SCF Done: -1010.70822588 Eh
Zero-point correction 0.336275 Eh
Thermal correction to Energy 0.357148 Eh
Thermal correction to Enthalpy 0.358092 Eh
Thermal correction to Gibbs Free Energy 0.283394 Eh
Sum of electronic and zero-point Energies -1010.371951 Eh
Sum of electronic and thermal Energies -1010.351078 Eh
Sum of electronic and thermal Enthalpies -1010.350133 Eh
Sum of electronic and thermal Free Energies -1010.424832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7711 -2.8210 1.3128 5.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5800 -115.8994 -140.7400 7.6232 -4.2406 3.9009

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