GENERAL INFO

Title: 000060212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -794.085682547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8006 -1.1640 -0.1642 1.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0996 -116.4331 -119.7781 7.5045 0.3415 -1.9405

JOB |

Energies

Energy Value Units
SCF Done: -794.085610472 Eh
Zero-point correction 0.424827 Eh
Thermal correction to Energy 0.446492 Eh
Thermal correction to Enthalpy 0.447436 Eh
Thermal correction to Gibbs Free Energy 0.370978 Eh
Sum of electronic and zero-point Energies -793.660783 Eh
Sum of electronic and thermal Energies -793.639119 Eh
Sum of electronic and thermal Enthalpies -793.638174 Eh
Sum of electronic and thermal Free Energies -793.714632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8195 -0.7543 -0.8845 1.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3475 -116.2514 -120.2551 5.2864 5.4384 1.2257

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