GENERAL INFO

Title: 000040652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -1170.76837896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7540 -1.1274 -1.5215 2.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8880 -131.9208 -156.0981 -2.0301 0.5783 -4.5354

JOB |

Energies

Energy Value Units
SCF Done: -1170.76836851 Eh
Zero-point correction 0.448080 Eh
Thermal correction to Energy 0.476824 Eh
Thermal correction to Enthalpy 0.477768 Eh
Thermal correction to Gibbs Free Energy 0.385913 Eh
Sum of electronic and zero-point Energies -1170.320288 Eh
Sum of electronic and thermal Energies -1170.291544 Eh
Sum of electronic and thermal Enthalpies -1170.290600 Eh
Sum of electronic and thermal Free Energies -1170.382456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7869 0.9295 -1.6341 2.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0043 -130.9988 -156.5216 -2.1122 -1.2858 2.4886

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