GENERAL INFO

Title: 000004935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -959.223943923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5665 -3.5720 1.4818 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1593 -125.1388 -130.5588 -6.1233 4.2401 1.4544

JOB |

Energies

Energy Value Units
SCF Done: -959.223884197 Eh
Zero-point correction 0.398920 Eh
Thermal correction to Energy 0.423340 Eh
Thermal correction to Enthalpy 0.424284 Eh
Thermal correction to Gibbs Free Energy 0.339897 Eh
Sum of electronic and zero-point Energies -958.824964 Eh
Sum of electronic and thermal Energies -958.800544 Eh
Sum of electronic and thermal Enthalpies -958.799600 Eh
Sum of electronic and thermal Free Energies -958.883987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5235 3.7913 0.8942 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4362 -127.0648 -129.6665 -6.5376 -1.2639 -1.9127

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