GENERAL INFO

Title: 000189908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -901.422156876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1939 2.3398 -2.1094 6.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0583 -112.2044 -110.4478 4.4417 -8.9278 -3.9825

JOB |

Energies

Energy Value Units
SCF Done: -901.422137146 Eh
Zero-point correction 0.405186 Eh
Thermal correction to Energy 0.427515 Eh
Thermal correction to Enthalpy 0.428459 Eh
Thermal correction to Gibbs Free Energy 0.353512 Eh
Sum of electronic and zero-point Energies -901.016951 Eh
Sum of electronic and thermal Energies -900.994622 Eh
Sum of electronic and thermal Enthalpies -900.993678 Eh
Sum of electronic and thermal Free Energies -901.068625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5613 2.3770 2.0448 6.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3396 -106.7465 -114.1948 13.3565 -4.1519 1.2294

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