GENERAL INFO

Title: 000257343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161932
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: -1087.55197666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3089 0.3764 3.0975 4.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9044 -127.4728 -135.5358 12.1706 1.9045 -0.5804

JOB |

Energies

Energy Value Units
SCF Done: -1087.55189912 Eh
Zero-point correction 0.392489 Eh
Thermal correction to Energy 0.416883 Eh
Thermal correction to Enthalpy 0.417827 Eh
Thermal correction to Gibbs Free Energy 0.337875 Eh
Sum of electronic and zero-point Energies -1087.159411 Eh
Sum of electronic and thermal Energies -1087.135016 Eh
Sum of electronic and thermal Enthalpies -1087.134072 Eh
Sum of electronic and thermal Free Energies -1087.214024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4926 0.5247 2.8658 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4402 -128.2455 -135.6271 11.7796 2.3504 0.2451

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