GENERAL INFO

Title: 000058801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1169.52789542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2358 -2.4480 0.8832 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6210 -140.9934 -156.2944 0.8469 -1.0834 4.9108

JOB |

Energies

Energy Value Units
SCF Done: -1169.52780846 Eh
Zero-point correction 0.427987 Eh
Thermal correction to Energy 0.455048 Eh
Thermal correction to Enthalpy 0.455992 Eh
Thermal correction to Gibbs Free Energy 0.368600 Eh
Sum of electronic and zero-point Energies -1169.099821 Eh
Sum of electronic and thermal Energies -1169.072760 Eh
Sum of electronic and thermal Enthalpies -1169.071816 Eh
Sum of electronic and thermal Free Energies -1169.159208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2109 -2.5455 0.6355 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8303 -141.8368 -155.5889 0.7773 -0.1079 5.8383

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