GENERAL INFO

Title: 000036057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1132.67119320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4345 4.9395 0.2645 5.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1045 -145.8593 -142.6460 13.7673 -16.3067 -3.5831

JOB |

Energies

Energy Value Units
SCF Done: -1132.67109118 Eh
Zero-point correction 0.444121 Eh
Thermal correction to Energy 0.471700 Eh
Thermal correction to Enthalpy 0.472644 Eh
Thermal correction to Gibbs Free Energy 0.382512 Eh
Sum of electronic and zero-point Energies -1132.226970 Eh
Sum of electronic and thermal Energies -1132.199391 Eh
Sum of electronic and thermal Enthalpies -1132.198447 Eh
Sum of electronic and thermal Free Energies -1132.288579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3818 -4.9430 0.5328 5.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2666 -145.7960 -144.1396 15.4519 15.0171 2.8793

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