GENERAL INFO

Title: 000281621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO6
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: -1131.82067367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 1.9212 2.1946 2.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5590 -135.2477 -139.7885 -7.2870 -4.9418 -1.0374

JOB |

Energies

Energy Value Units
SCF Done: -1131.82065722 Eh
Zero-point correction 0.435070 Eh
Thermal correction to Energy 0.462937 Eh
Thermal correction to Enthalpy 0.463881 Eh
Thermal correction to Gibbs Free Energy 0.373298 Eh
Sum of electronic and zero-point Energies -1131.385587 Eh
Sum of electronic and thermal Energies -1131.357720 Eh
Sum of electronic and thermal Enthalpies -1131.356776 Eh
Sum of electronic and thermal Free Energies -1131.447359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3521 -1.2615 -2.3582 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0829 -136.3286 -141.0563 -0.0284 0.7874 -1.3270

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