GENERAL INFO

Title: 000032556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -906.348112270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7056 -5.1828 -1.5860 6.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3011 -123.4861 -124.9490 11.0241 7.6936 -0.7406

JOB |

Energies

Energy Value Units
SCF Done: -906.348044197 Eh
Zero-point correction 0.428866 Eh
Thermal correction to Energy 0.450090 Eh
Thermal correction to Enthalpy 0.451035 Eh
Thermal correction to Gibbs Free Energy 0.381823 Eh
Sum of electronic and zero-point Energies -905.919178 Eh
Sum of electronic and thermal Energies -905.897954 Eh
Sum of electronic and thermal Enthalpies -905.897010 Eh
Sum of electronic and thermal Free Energies -905.966221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8238 5.2315 1.1634 6.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8206 -123.0211 -124.5078 -11.2498 -6.7284 -0.3395

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