GENERAL INFO

Title: 000128627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 4 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: -1069.59023089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4561 -0.3020 -1.7228 3.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4818 -159.7234 -139.4790 -1.7171 7.1824 9.2212

JOB |

Energies

Energy Value Units
SCF Done: -1069.59019799 Eh
Zero-point correction 0.421131 Eh
Thermal correction to Energy 0.445060 Eh
Thermal correction to Enthalpy 0.446005 Eh
Thermal correction to Gibbs Free Energy 0.362122 Eh
Sum of electronic and zero-point Energies -1069.169067 Eh
Sum of electronic and thermal Energies -1069.145138 Eh
Sum of electronic and thermal Enthalpies -1069.144193 Eh
Sum of electronic and thermal Free Energies -1069.228076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4461 -1.0596 -1.4156 3.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2030 -147.8168 -151.3643 1.3792 7.3975 13.4954

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