GENERAL INFO

Title: 000214270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N6O
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: -950.361955767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 -4.1971 3.8642 5.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1854 -130.0937 -133.9926 15.2136 -8.5900 9.0877

JOB |

Energies

Energy Value Units
SCF Done: -950.361914716 Eh
Zero-point correction 0.377660 Eh
Thermal correction to Energy 0.401041 Eh
Thermal correction to Enthalpy 0.401985 Eh
Thermal correction to Gibbs Free Energy 0.324199 Eh
Sum of electronic and zero-point Energies -949.984255 Eh
Sum of electronic and thermal Energies -949.960874 Eh
Sum of electronic and thermal Enthalpies -949.959930 Eh
Sum of electronic and thermal Free Energies -950.037716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9641 -5.5095 -1.5622 5.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3549 -140.2041 -125.4687 -16.8375 -1.6742 -5.9334

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