GENERAL INFO

Title: 000121566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -1095.57382274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7139 2.4078 -0.4889 5.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6175 -130.6889 -142.0810 -19.6279 1.4974 9.5433

JOB |

Energies

Energy Value Units
SCF Done: -1095.57379825 Eh
Zero-point correction 0.449903 Eh
Thermal correction to Energy 0.475366 Eh
Thermal correction to Enthalpy 0.476310 Eh
Thermal correction to Gibbs Free Energy 0.391119 Eh
Sum of electronic and zero-point Energies -1095.123895 Eh
Sum of electronic and thermal Energies -1095.098432 Eh
Sum of electronic and thermal Enthalpies -1095.097488 Eh
Sum of electronic and thermal Free Energies -1095.182679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8620 3.5735 -0.7555 5.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5163 -142.4999 -143.1989 -27.7712 0.7256 10.0464

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