GENERAL INFO

Title: 000027483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18610
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: -943.183042640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 0.3736 -1.3459 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7422 -126.2881 -130.4756 -10.2717 3.5248 0.7742

JOB |

Energies

Energy Value Units
SCF Done: -943.183040272 Eh
Zero-point correction 0.410355 Eh
Thermal correction to Energy 0.434293 Eh
Thermal correction to Enthalpy 0.435237 Eh
Thermal correction to Gibbs Free Energy 0.353603 Eh
Sum of electronic and zero-point Energies -942.772685 Eh
Sum of electronic and thermal Energies -942.748748 Eh
Sum of electronic and thermal Enthalpies -942.747804 Eh
Sum of electronic and thermal Free Energies -942.829437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2212 -0.4464 1.3817 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1916 -126.3653 -130.4605 10.2889 -2.0122 1.2086

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