GENERAL INFO

Title: 000043266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29427
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: -1206.61930159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1055 1.9006 1.1517 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1883 -153.1026 -141.3272 -2.9774 -8.9477 -1.9532

JOB |

Energies

Energy Value Units
SCF Done: -1206.61929341 Eh
Zero-point correction 0.429080 Eh
Thermal correction to Energy 0.455281 Eh
Thermal correction to Enthalpy 0.456225 Eh
Thermal correction to Gibbs Free Energy 0.370589 Eh
Sum of electronic and zero-point Energies -1206.190214 Eh
Sum of electronic and thermal Energies -1206.164012 Eh
Sum of electronic and thermal Enthalpies -1206.163068 Eh
Sum of electronic and thermal Free Energies -1206.248704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0945 1.4084 1.7258 2.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1254 -150.8388 -144.5394 0.0195 -9.6909 -4.5468

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