GENERAL INFO

Title: 000224864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N4O2
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: -919.735264225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.9894 -0.0017 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1303 -124.9560 -126.7943 -0.0032 -11.4279 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -919.735275343 Eh
Zero-point correction 0.438891 Eh
Thermal correction to Energy 0.464149 Eh
Thermal correction to Enthalpy 0.465093 Eh
Thermal correction to Gibbs Free Energy 0.379187 Eh
Sum of electronic and zero-point Energies -919.296384 Eh
Sum of electronic and thermal Energies -919.271126 Eh
Sum of electronic and thermal Enthalpies -919.270182 Eh
Sum of electronic and thermal Free Energies -919.356088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.9893 0.0021 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6834 -126.3075 -127.2407 -0.0222 10.9882 0.0050

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