GENERAL INFO

Title: 000178291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 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: -1032.50419675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8244 -2.8754 -0.0415 3.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3068 -136.5107 -127.3339 16.7405 -5.6464 4.3588

JOB |

Energies

Energy Value Units
SCF Done: -1032.50425752 Eh
Zero-point correction 0.419076 Eh
Thermal correction to Energy 0.444699 Eh
Thermal correction to Enthalpy 0.445643 Eh
Thermal correction to Gibbs Free Energy 0.362368 Eh
Sum of electronic and zero-point Energies -1032.085181 Eh
Sum of electronic and thermal Energies -1032.059558 Eh
Sum of electronic and thermal Enthalpies -1032.058614 Eh
Sum of electronic and thermal Free Energies -1032.141889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3869 -2.4071 0.3227 3.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4439 -128.8254 -129.3044 15.7434 -8.2910 4.9212

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