GENERAL INFO

Title: 000130577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1071.91710455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7314 -3.5611 2.3158 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1871 -142.5013 -142.6109 0.1862 -2.5701 4.9799

JOB |

Energies

Energy Value Units
SCF Done: -1071.91701930 Eh
Zero-point correction 0.465858 Eh
Thermal correction to Energy 0.490204 Eh
Thermal correction to Enthalpy 0.491148 Eh
Thermal correction to Gibbs Free Energy 0.410844 Eh
Sum of electronic and zero-point Energies -1071.451161 Eh
Sum of electronic and thermal Energies -1071.426815 Eh
Sum of electronic and thermal Enthalpies -1071.425871 Eh
Sum of electronic and thermal Free Energies -1071.506175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3479 -3.6996 1.3577 4.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7313 -143.8447 -140.1429 2.6796 -3.4639 3.8896

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