GENERAL INFO

Title: 000026929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1096.82269651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 0.3618 1.2272 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3573 -129.5194 -151.1630 -12.7174 -8.7233 -1.6829

JOB |

Energies

Energy Value Units
SCF Done: -1096.82266508 Eh
Zero-point correction 0.469500 Eh
Thermal correction to Energy 0.497263 Eh
Thermal correction to Enthalpy 0.498207 Eh
Thermal correction to Gibbs Free Energy 0.407795 Eh
Sum of electronic and zero-point Energies -1096.353165 Eh
Sum of electronic and thermal Energies -1096.325402 Eh
Sum of electronic and thermal Enthalpies -1096.324458 Eh
Sum of electronic and thermal Free Energies -1096.414870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7617 -0.7745 1.0463 2.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7248 -133.6714 -148.2808 -16.0698 4.4205 7.3428

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