GENERAL INFO

Title: 000181871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105914
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: -1131.52516151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2338 -0.3304 3.6889 4.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4101 -140.5563 -143.3540 2.2481 2.8913 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -1131.52507775 Eh
Zero-point correction 0.427065 Eh
Thermal correction to Energy 0.451167 Eh
Thermal correction to Enthalpy 0.452111 Eh
Thermal correction to Gibbs Free Energy 0.374763 Eh
Sum of electronic and zero-point Energies -1131.098013 Eh
Sum of electronic and thermal Energies -1131.073911 Eh
Sum of electronic and thermal Enthalpies -1131.072967 Eh
Sum of electronic and thermal Free Energies -1131.150314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3579 -0.0284 -3.6263 4.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2538 -140.5661 -143.4031 -3.0396 2.5818 -1.7703

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