GENERAL INFO

Title: 000040238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 O 3
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: -1013.35622246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9452 1.8136 0.2927 2.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6525 -138.4539 -141.1850 1.2493 0.1585 -0.4164

JOB |

Energies

Energy Value Units
SCF Done: -1013.35625772 Eh
Zero-point correction 0.396747 Eh
Thermal correction to Energy 0.419103 Eh
Thermal correction to Enthalpy 0.420047 Eh
Thermal correction to Gibbs Free Energy 0.344546 Eh
Sum of electronic and zero-point Energies -1012.959511 Eh
Sum of electronic and thermal Energies -1012.937155 Eh
Sum of electronic and thermal Enthalpies -1012.936210 Eh
Sum of electronic and thermal Free Energies -1013.011711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6483 -1.9540 -0.1791 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6474 -138.4383 -140.7987 2.9935 1.1183 1.0683

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