GENERAL INFO

Title: 000056565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 4
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: -979.013880248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9282 2.9357 2.6192 4.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1239 -130.9107 -118.1704 -5.3407 0.1511 2.5066

JOB |

Energies

Energy Value Units
SCF Done: -979.013835093 Eh
Zero-point correction 0.383934 Eh
Thermal correction to Energy 0.408495 Eh
Thermal correction to Enthalpy 0.409440 Eh
Thermal correction to Gibbs Free Energy 0.324945 Eh
Sum of electronic and zero-point Energies -978.629901 Eh
Sum of electronic and thermal Energies -978.605340 Eh
Sum of electronic and thermal Enthalpies -978.604396 Eh
Sum of electronic and thermal Free Energies -978.688890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7058 1.5175 -3.7991 4.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3819 -121.8468 -128.6917 -0.6301 2.0648 -4.6360

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