GENERAL INFO

Title: 000128011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1052.26002495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7737 -2.5441 1.8793 4.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9272 -163.6739 -136.8260 -4.3364 -14.9689 4.4958

JOB |

Energies

Energy Value Units
SCF Done: -1052.26010579 Eh
Zero-point correction 0.409606 Eh
Thermal correction to Energy 0.431568 Eh
Thermal correction to Enthalpy 0.432512 Eh
Thermal correction to Gibbs Free Energy 0.358741 Eh
Sum of electronic and zero-point Energies -1051.850500 Eh
Sum of electronic and thermal Energies -1051.828538 Eh
Sum of electronic and thermal Enthalpies -1051.827594 Eh
Sum of electronic and thermal Free Energies -1051.901364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7619 2.7209 1.6400 4.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5524 -164.2684 -136.0763 -3.0351 14.9346 -1.7939

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