GENERAL INFO

Title: 000091405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 O 2
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: -831.190882508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4041 0.2714 0.8696 1.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5914 -115.8294 -123.5483 -2.4640 5.0227 2.6679

JOB |

Energies

Energy Value Units
SCF Done: -831.190794702 Eh
Zero-point correction 0.425746 Eh
Thermal correction to Energy 0.447149 Eh
Thermal correction to Enthalpy 0.448093 Eh
Thermal correction to Gibbs Free Energy 0.372708 Eh
Sum of electronic and zero-point Energies -830.765049 Eh
Sum of electronic and thermal Energies -830.743646 Eh
Sum of electronic and thermal Enthalpies -830.742702 Eh
Sum of electronic and thermal Free Energies -830.818086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4086 -0.3354 -0.8394 1.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4310 -115.4331 -123.9732 1.8587 -5.1700 1.9579

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