GENERAL INFO

Title: 000031484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 4
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: -1057.54402138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6542 -0.9326 0.6874 1.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8947 -128.8746 -140.8341 3.9300 -7.0531 -2.7308

JOB |

Energies

Energy Value Units
SCF Done: -1057.54398682 Eh
Zero-point correction 0.440856 Eh
Thermal correction to Energy 0.467093 Eh
Thermal correction to Enthalpy 0.468037 Eh
Thermal correction to Gibbs Free Energy 0.381189 Eh
Sum of electronic and zero-point Energies -1057.103131 Eh
Sum of electronic and thermal Energies -1057.076894 Eh
Sum of electronic and thermal Enthalpies -1057.075950 Eh
Sum of electronic and thermal Free Energies -1057.162797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9216 -0.7014 -0.6557 1.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0198 -130.6837 -141.0537 -2.5687 -7.1652 0.0256

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