GENERAL INFO

Title: 000145960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -917.250782807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2449 -0.2245 -0.5914 7.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1435 -105.0534 -124.8843 -2.9693 -5.5301 5.2213

JOB |

Energies

Energy Value Units
SCF Done: -917.250648203 Eh
Zero-point correction 0.394343 Eh
Thermal correction to Energy 0.415784 Eh
Thermal correction to Enthalpy 0.416728 Eh
Thermal correction to Gibbs Free Energy 0.343153 Eh
Sum of electronic and zero-point Energies -916.856305 Eh
Sum of electronic and thermal Energies -916.834864 Eh
Sum of electronic and thermal Enthalpies -916.833920 Eh
Sum of electronic and thermal Free Energies -916.907495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5881 -3.0677 -0.2835 7.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8016 -107.0781 -123.3915 4.4524 2.4075 -8.8506

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