GENERAL INFO

Title: 000203032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 1
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: -977.154439280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4144 2.0548 -0.3926 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1752 -135.3374 -129.7997 11.4193 16.3949 -2.0391

JOB |

Energies

Energy Value Units
SCF Done: -977.154519081 Eh
Zero-point correction 0.405955 Eh
Thermal correction to Energy 0.427744 Eh
Thermal correction to Enthalpy 0.428688 Eh
Thermal correction to Gibbs Free Energy 0.351773 Eh
Sum of electronic and zero-point Energies -976.748564 Eh
Sum of electronic and thermal Energies -976.726775 Eh
Sum of electronic and thermal Enthalpies -976.725831 Eh
Sum of electronic and thermal Free Energies -976.802746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5587 1.0436 1.4118 4.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3169 -131.6667 -128.1708 -9.3788 7.0536 -2.8452

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