GENERAL INFO

Title: 000032164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19762
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: -979.039974826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2135 -2.8865 0.2939 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4158 -117.3207 -129.5956 -5.2752 5.4947 -4.2267

JOB |

Energies

Energy Value Units
SCF Done: -979.039957980 Eh
Zero-point correction 0.384897 Eh
Thermal correction to Energy 0.409343 Eh
Thermal correction to Enthalpy 0.410287 Eh
Thermal correction to Gibbs Free Energy 0.326057 Eh
Sum of electronic and zero-point Energies -978.655061 Eh
Sum of electronic and thermal Energies -978.630615 Eh
Sum of electronic and thermal Enthalpies -978.629671 Eh
Sum of electronic and thermal Free Energies -978.713901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8406 -3.0282 0.1098 3.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9537 -113.9800 -130.5543 9.1096 3.6987 2.0881

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