GENERAL INFO

Title: 000248043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O3
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: -959.138223828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9889 0.7166 -0.6617 1.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3405 -121.9787 -126.1129 -8.0804 -6.5555 0.6745

JOB |

Energies

Energy Value Units
SCF Done: -959.138196424 Eh
Zero-point correction 0.400106 Eh
Thermal correction to Energy 0.422740 Eh
Thermal correction to Enthalpy 0.423684 Eh
Thermal correction to Gibbs Free Energy 0.345524 Eh
Sum of electronic and zero-point Energies -958.738090 Eh
Sum of electronic and thermal Energies -958.715456 Eh
Sum of electronic and thermal Enthalpies -958.714512 Eh
Sum of electronic and thermal Free Energies -958.792673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9770 0.8117 -0.5631 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5755 -121.4899 -125.5530 -7.0568 -7.2117 1.5031

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