GENERAL INFO

Title: 000129319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 2
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: -1016.67830750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2878 -1.5880 -2.6557 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0141 -139.0557 -134.2477 -8.8676 -1.5478 2.8303

JOB |

Energies

Energy Value Units
SCF Done: -1016.67826126 Eh
Zero-point correction 0.448466 Eh
Thermal correction to Energy 0.471836 Eh
Thermal correction to Enthalpy 0.472780 Eh
Thermal correction to Gibbs Free Energy 0.393520 Eh
Sum of electronic and zero-point Energies -1016.229795 Eh
Sum of electronic and thermal Energies -1016.206425 Eh
Sum of electronic and thermal Enthalpies -1016.205481 Eh
Sum of electronic and thermal Free Energies -1016.284741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5798 -1.1494 2.3807 5.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2213 -140.8177 -134.5434 5.0239 -0.2489 -2.2031

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