GENERAL INFO

Title: 000280195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N5O2
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: -971.367007641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9093 3.9892 1.5803 4.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1348 -123.7587 -134.7599 3.5135 -1.9854 -3.9441

JOB |

Energies

Energy Value Units
SCF Done: -971.366965785 Eh
Zero-point correction 0.388001 Eh
Thermal correction to Energy 0.411047 Eh
Thermal correction to Enthalpy 0.411991 Eh
Thermal correction to Gibbs Free Energy 0.332543 Eh
Sum of electronic and zero-point Energies -970.978965 Eh
Sum of electronic and thermal Energies -970.955919 Eh
Sum of electronic and thermal Enthalpies -970.954975 Eh
Sum of electronic and thermal Free Energies -971.034423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1619 -4.1574 0.3119 4.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0877 -126.5838 -131.4253 1.4435 3.6572 5.8136

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