GENERAL INFO

Title: 000106751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 5
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: -1124.16779420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8434 -4.6268 -1.7194 11.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8275 -135.1519 -138.4315 19.9225 -4.0812 -2.8973

JOB |

Energies

Energy Value Units
SCF Done: -1124.16756911 Eh
Zero-point correction 0.372318 Eh
Thermal correction to Energy 0.395085 Eh
Thermal correction to Enthalpy 0.396030 Eh
Thermal correction to Gibbs Free Energy 0.317068 Eh
Sum of electronic and zero-point Energies -1123.795251 Eh
Sum of electronic and thermal Energies -1123.772484 Eh
Sum of electronic and thermal Enthalpies -1123.771540 Eh
Sum of electronic and thermal Free Energies -1123.850501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8623 4.3599 2.2376 11.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7279 -134.2990 -139.2811 -20.9866 0.9679 -2.3082

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