GENERAL INFO

Title: 000260847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O3
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: -936.062686469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1676 -0.8654 0.0108 2.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1652 -123.0242 -122.6685 -0.0249 -3.3481 4.8486

JOB |

Energies

Energy Value Units
SCF Done: -936.062351034 Eh
Zero-point correction 0.363171 Eh
Thermal correction to Energy 0.382864 Eh
Thermal correction to Enthalpy 0.383808 Eh
Thermal correction to Gibbs Free Energy 0.314752 Eh
Sum of electronic and zero-point Energies -935.699180 Eh
Sum of electronic and thermal Energies -935.679487 Eh
Sum of electronic and thermal Enthalpies -935.678543 Eh
Sum of electronic and thermal Free Energies -935.747599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0197 -1.1473 -0.2297 2.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9892 -126.2540 -119.9592 0.8022 -2.3844 4.1062

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