GENERAL INFO

Title: 000264837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N3O5
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: -1087.51798345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8101 5.5450 1.8709 7.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5463 -148.3065 -133.0904 -0.0413 0.4015 3.7001

JOB |

Energies

Energy Value Units
SCF Done: -1087.51798860 Eh
Zero-point correction 0.390082 Eh
Thermal correction to Energy 0.415759 Eh
Thermal correction to Enthalpy 0.416703 Eh
Thermal correction to Gibbs Free Energy 0.329816 Eh
Sum of electronic and zero-point Energies -1087.127907 Eh
Sum of electronic and thermal Energies -1087.102230 Eh
Sum of electronic and thermal Enthalpies -1087.101286 Eh
Sum of electronic and thermal Free Energies -1087.188173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8017 -5.6124 -1.6817 7.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0255 -148.7067 -133.9271 -1.1999 4.2346 1.5146

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