GENERAL INFO

Title: 000032190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19749
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: -979.042917193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3968 2.7843 0.4232 3.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0590 -121.2232 -128.9809 3.6997 4.0045 3.8426

JOB |

Energies

Energy Value Units
SCF Done: -979.042836781 Eh
Zero-point correction 0.384736 Eh
Thermal correction to Energy 0.408317 Eh
Thermal correction to Enthalpy 0.409261 Eh
Thermal correction to Gibbs Free Energy 0.326874 Eh
Sum of electronic and zero-point Energies -978.658101 Eh
Sum of electronic and thermal Energies -978.634520 Eh
Sum of electronic and thermal Enthalpies -978.633575 Eh
Sum of electronic and thermal Free Energies -978.715963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2966 -2.8607 0.1381 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8588 -119.9586 -130.1876 -5.9334 -1.9167 1.4942

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