GENERAL INFO

Title: 000052294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.166545829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3299 -1.4063 -3.0729 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4844 -123.7839 -131.0644 4.2797 9.7041 0.9539

JOB |

Energies

Energy Value Units
SCF Done: -943.166498361 Eh
Zero-point correction 0.409553 Eh
Thermal correction to Energy 0.432776 Eh
Thermal correction to Enthalpy 0.433721 Eh
Thermal correction to Gibbs Free Energy 0.354184 Eh
Sum of electronic and zero-point Energies -942.756945 Eh
Sum of electronic and thermal Energies -942.733722 Eh
Sum of electronic and thermal Enthalpies -942.732778 Eh
Sum of electronic and thermal Free Energies -942.812314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5293 2.1695 2.4789 3.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5710 -121.0975 -131.7714 -9.1533 -6.6289 -1.0538

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