GENERAL INFO

Title: 000037060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23417
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: -959.227526173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5137 2.1924 0.0406 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9644 -126.9814 -118.3471 -17.2501 -2.8032 4.6592

JOB |

Energies

Energy Value Units
SCF Done: -959.227495425 Eh
Zero-point correction 0.399477 Eh
Thermal correction to Energy 0.423389 Eh
Thermal correction to Enthalpy 0.424334 Eh
Thermal correction to Gibbs Free Energy 0.339481 Eh
Sum of electronic and zero-point Energies -958.828019 Eh
Sum of electronic and thermal Energies -958.804106 Eh
Sum of electronic and thermal Enthalpies -958.803162 Eh
Sum of electronic and thermal Free Energies -958.888014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6529 1.9271 0.3063 4.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6271 -128.7850 -119.6901 20.1127 -2.5599 -5.1572

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