GENERAL INFO

Title: 000004262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -905.156224111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 -2.4543 -0.5729 3.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1602 -123.1634 -121.7221 7.4082 1.3016 -6.4895

JOB |

Energies

Energy Value Units
SCF Done: -905.156126995 Eh
Zero-point correction 0.401315 Eh
Thermal correction to Energy 0.425076 Eh
Thermal correction to Enthalpy 0.426020 Eh
Thermal correction to Gibbs Free Energy 0.345352 Eh
Sum of electronic and zero-point Energies -904.754812 Eh
Sum of electronic and thermal Energies -904.731051 Eh
Sum of electronic and thermal Enthalpies -904.730107 Eh
Sum of electronic and thermal Free Energies -904.810775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5946 -2.5460 -0.2650 3.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5547 -124.9532 -120.3659 8.3678 -0.2000 -5.8537

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