GENERAL INFO

Title: 000111678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88387
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: -922.347385724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7442 -4.0190 -1.5825 4.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0513 -124.5388 -119.9792 3.5132 5.5809 -2.0968

JOB |

Energies

Energy Value Units
SCF Done: -922.347309210 Eh
Zero-point correction 0.416253 Eh
Thermal correction to Energy 0.438873 Eh
Thermal correction to Enthalpy 0.439818 Eh
Thermal correction to Gibbs Free Energy 0.361083 Eh
Sum of electronic and zero-point Energies -921.931056 Eh
Sum of electronic and thermal Energies -921.908436 Eh
Sum of electronic and thermal Enthalpies -921.907492 Eh
Sum of electronic and thermal Free Energies -921.986226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7972 3.6882 -2.2283 4.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4961 -124.2670 -119.7974 2.5679 -6.1291 2.7533

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