GENERAL INFO

Title: 000064268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40136
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: -831.164465346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 1.7957 -1.7030 2.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8266 -121.4280 -117.9408 7.9691 -4.2885 4.9268

JOB |

Energies

Energy Value Units
SCF Done: -831.164442651 Eh
Zero-point correction 0.429042 Eh
Thermal correction to Energy 0.448100 Eh
Thermal correction to Enthalpy 0.449045 Eh
Thermal correction to Gibbs Free Energy 0.381247 Eh
Sum of electronic and zero-point Energies -830.735401 Eh
Sum of electronic and thermal Energies -830.716342 Eh
Sum of electronic and thermal Enthalpies -830.715398 Eh
Sum of electronic and thermal Free Energies -830.783196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9346 1.8032 -1.7206 2.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3037 -121.5838 -118.0849 7.5848 -3.9769 5.0977

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