GENERAL INFO

Title: 000214269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N5O2
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: -970.236453618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1142 -3.6618 -2.0659 4.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6981 -133.9851 -128.2002 -11.4701 -2.0410 -7.9359

JOB |

Energies

Energy Value Units
SCF Done: -970.236417202 Eh
Zero-point correction 0.365355 Eh
Thermal correction to Energy 0.388703 Eh
Thermal correction to Enthalpy 0.389648 Eh
Thermal correction to Gibbs Free Energy 0.310456 Eh
Sum of electronic and zero-point Energies -969.871062 Eh
Sum of electronic and thermal Energies -969.847714 Eh
Sum of electronic and thermal Enthalpies -969.846770 Eh
Sum of electronic and thermal Free Energies -969.925961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9904 -4.1208 -1.0960 4.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2819 -138.5445 -124.6757 -10.7493 0.8345 -5.3429

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