GENERAL INFO

Title: 000039911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25968
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: -1131.49121224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8658 -0.5566 -0.9782 3.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0614 -139.7492 -134.2428 0.8882 -12.3649 3.9224

JOB |

Energies

Energy Value Units
SCF Done: -1131.49121018 Eh
Zero-point correction 0.422996 Eh
Thermal correction to Energy 0.449231 Eh
Thermal correction to Enthalpy 0.450175 Eh
Thermal correction to Gibbs Free Energy 0.362547 Eh
Sum of electronic and zero-point Energies -1131.068214 Eh
Sum of electronic and thermal Energies -1131.041980 Eh
Sum of electronic and thermal Enthalpies -1131.041035 Eh
Sum of electronic and thermal Free Energies -1131.128663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8233 0.7633 0.9619 3.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6364 -139.1083 -135.3095 0.5718 12.8710 3.7381

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