GENERAL INFO

Title: 000148629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 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: -922.343449519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 -0.8666 4.6374 4.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2472 -126.3646 -118.7901 5.7570 0.2463 -3.9767

JOB |

Energies

Energy Value Units
SCF Done: -922.343278743 Eh
Zero-point correction 0.416099 Eh
Thermal correction to Energy 0.438927 Eh
Thermal correction to Enthalpy 0.439871 Eh
Thermal correction to Gibbs Free Energy 0.360389 Eh
Sum of electronic and zero-point Energies -921.927180 Eh
Sum of electronic and thermal Energies -921.904352 Eh
Sum of electronic and thermal Enthalpies -921.903408 Eh
Sum of electronic and thermal Free Energies -921.982890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 3.0263 -3.6278 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2378 -121.2829 -126.3172 -4.4535 -3.7953 -4.1948

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