GENERAL INFO

Title: 000154237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1017.11256448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8085 3.4902 1.5144 4.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3873 -135.3561 -129.2807 7.9837 -17.4674 5.2264

JOB |

Energies

Energy Value Units
SCF Done: -1017.11252339 Eh
Zero-point correction 0.391459 Eh
Thermal correction to Energy 0.414774 Eh
Thermal correction to Enthalpy 0.415718 Eh
Thermal correction to Gibbs Free Energy 0.332828 Eh
Sum of electronic and zero-point Energies -1016.721064 Eh
Sum of electronic and thermal Energies -1016.697750 Eh
Sum of electronic and thermal Enthalpies -1016.696805 Eh
Sum of electronic and thermal Free Energies -1016.779695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8600 -1.0273 3.6231 4.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5252 -130.6584 -134.2501 18.9842 4.5666 -5.6119

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