GENERAL INFO

Title: 000028892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -982.410902532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2514 -0.8654 0.5854 2.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8583 -131.5368 -126.5884 -7.4374 -0.2568 4.0998

JOB |

Energies

Energy Value Units
SCF Done: -982.410846576 Eh
Zero-point correction 0.437774 Eh
Thermal correction to Energy 0.462342 Eh
Thermal correction to Enthalpy 0.463286 Eh
Thermal correction to Gibbs Free Energy 0.379013 Eh
Sum of electronic and zero-point Energies -981.973073 Eh
Sum of electronic and thermal Energies -981.948505 Eh
Sum of electronic and thermal Enthalpies -981.947560 Eh
Sum of electronic and thermal Free Energies -982.031834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1655 0.0718 1.2115 2.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8292 -124.3589 -133.6945 -5.1573 -4.9801 -3.2578

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