GENERAL INFO

Title: 000020292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 5
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: -1054.17302884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2503 -0.3304 2.0156 2.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5937 -114.7964 -131.2427 11.7696 -0.3140 3.2990

JOB |

Energies

Energy Value Units
SCF Done: -1054.17301163 Eh
Zero-point correction 0.389185 Eh
Thermal correction to Energy 0.414767 Eh
Thermal correction to Enthalpy 0.415712 Eh
Thermal correction to Gibbs Free Energy 0.328811 Eh
Sum of electronic and zero-point Energies -1053.783826 Eh
Sum of electronic and thermal Energies -1053.758244 Eh
Sum of electronic and thermal Enthalpies -1053.757300 Eh
Sum of electronic and thermal Free Energies -1053.844201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2507 0.3207 2.0168 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4856 -114.8989 -131.8366 11.2267 -4.4883 -2.3888

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