GENERAL INFO

Title: 000054174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1018.31307682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9854 -0.6587 -2.5486 4.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9969 -134.5139 -137.2558 -0.6742 21.0651 2.0659

JOB |

Energies

Energy Value Units
SCF Done: -1018.31305380 Eh
Zero-point correction 0.414357 Eh
Thermal correction to Energy 0.438859 Eh
Thermal correction to Enthalpy 0.439804 Eh
Thermal correction to Gibbs Free Energy 0.356549 Eh
Sum of electronic and zero-point Energies -1017.898697 Eh
Sum of electronic and thermal Energies -1017.874194 Eh
Sum of electronic and thermal Enthalpies -1017.873250 Eh
Sum of electronic and thermal Free Energies -1017.956505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9560 0.7384 2.5732 4.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5093 -134.5469 -137.3117 -0.7142 -20.0091 1.8160

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