GENERAL INFO

Title: 000181990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 6
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: -1206.66692015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9220 -0.7919 2.5868 4.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0749 -152.0180 -145.4710 -0.5810 0.7996 -2.7592

JOB |

Energies

Energy Value Units
SCF Done: -1206.66679297 Eh
Zero-point correction 0.429852 Eh
Thermal correction to Energy 0.455168 Eh
Thermal correction to Enthalpy 0.456113 Eh
Thermal correction to Gibbs Free Energy 0.376553 Eh
Sum of electronic and zero-point Energies -1206.236940 Eh
Sum of electronic and thermal Energies -1206.211625 Eh
Sum of electronic and thermal Enthalpies -1206.210680 Eh
Sum of electronic and thermal Free Energies -1206.290240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9421 -0.3406 2.6531 4.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6662 -152.2924 -145.4455 0.0455 0.8394 -2.4708

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