GENERAL INFO

Title: 000268783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164178
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: -919.804097152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5478 0.2638 2.6076 8.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5661 -110.0257 -122.6485 -5.9232 7.9308 3.3687

JOB |

Energies

Energy Value Units
SCF Done: -919.804099206 Eh
Zero-point correction 0.439635 Eh
Thermal correction to Energy 0.464766 Eh
Thermal correction to Enthalpy 0.465710 Eh
Thermal correction to Gibbs Free Energy 0.383057 Eh
Sum of electronic and zero-point Energies -919.364464 Eh
Sum of electronic and thermal Energies -919.339333 Eh
Sum of electronic and thermal Enthalpies -919.338389 Eh
Sum of electronic and thermal Free Energies -919.421042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9341 8.8613 0.7400 8.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5357 -126.0182 -126.7665 3.0878 -2.6269 8.1953

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