GENERAL INFO

Title: 000148628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80157
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: -922.329950926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5556 -2.2484 -5.6959 6.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0761 -115.9403 -129.9452 0.5789 -11.8643 -0.7634

JOB |

Energies

Energy Value Units
SCF Done: -922.329877508 Eh
Zero-point correction 0.416219 Eh
Thermal correction to Energy 0.439417 Eh
Thermal correction to Enthalpy 0.440361 Eh
Thermal correction to Gibbs Free Energy 0.362321 Eh
Sum of electronic and zero-point Energies -921.913659 Eh
Sum of electronic and thermal Energies -921.890460 Eh
Sum of electronic and thermal Enthalpies -921.889516 Eh
Sum of electronic and thermal Free Energies -921.967557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 2.6379 -5.5362 6.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4943 -116.1293 -130.1647 -0.3305 12.2118 1.8831

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