GENERAL INFO

Title: 000032172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -1131.48186837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6805 -1.9074 0.6846 2.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7261 -132.5551 -141.1329 -13.7394 18.7990 -2.8088

JOB |

Energies

Energy Value Units
SCF Done: -1131.48181013 Eh
Zero-point correction 0.425651 Eh
Thermal correction to Energy 0.449560 Eh
Thermal correction to Enthalpy 0.450504 Eh
Thermal correction to Gibbs Free Energy 0.369837 Eh
Sum of electronic and zero-point Energies -1131.056160 Eh
Sum of electronic and thermal Energies -1131.032250 Eh
Sum of electronic and thermal Enthalpies -1131.031306 Eh
Sum of electronic and thermal Free Energies -1131.111974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2284 2.3286 -0.0081 2.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7581 -123.7588 -143.9997 -16.7163 -13.2834 0.9684

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