GENERAL INFO

Title: 000235009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29N3O4
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: -1052.85187037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 3.2722 -1.3460 3.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1623 -125.5014 -139.2146 -1.1159 -13.6358 -1.1479

JOB |

Energies

Energy Value Units
SCF Done: -1052.85190691 Eh
Zero-point correction 0.434622 Eh
Thermal correction to Energy 0.461098 Eh
Thermal correction to Enthalpy 0.462042 Eh
Thermal correction to Gibbs Free Energy 0.377257 Eh
Sum of electronic and zero-point Energies -1052.417285 Eh
Sum of electronic and thermal Energies -1052.390809 Eh
Sum of electronic and thermal Enthalpies -1052.389865 Eh
Sum of electronic and thermal Free Energies -1052.474650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1930 3.1899 -1.4725 3.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9119 -125.5410 -141.3423 -1.9430 -13.6098 -2.2202

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