GENERAL INFO

Title: 000008528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1130.31453214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0929 -0.3871 -0.0380 1.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3137 -141.4789 -138.7597 6.4641 -2.0642 11.5310

JOB |

Energies

Energy Value Units
SCF Done: -1130.31460212 Eh
Zero-point correction 0.403619 Eh
Thermal correction to Energy 0.427263 Eh
Thermal correction to Enthalpy 0.428207 Eh
Thermal correction to Gibbs Free Energy 0.352060 Eh
Sum of electronic and zero-point Energies -1129.910983 Eh
Sum of electronic and thermal Energies -1129.887339 Eh
Sum of electronic and thermal Enthalpies -1129.886395 Eh
Sum of electronic and thermal Free Energies -1129.962542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0937 -0.3844 -0.0179 1.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1271 -140.5219 -139.7503 6.4378 -2.2854 11.5949

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