GENERAL INFO

Title: 000259067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO2
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: -832.410388605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2970 1.3346 1.6997 2.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1544 -122.6461 -120.5352 -1.0428 2.2508 -3.7279

JOB |

Energies

Energy Value Units
SCF Done: -832.410422005 Eh
Zero-point correction 0.448122 Eh
Thermal correction to Energy 0.471016 Eh
Thermal correction to Enthalpy 0.471960 Eh
Thermal correction to Gibbs Free Energy 0.392115 Eh
Sum of electronic and zero-point Energies -831.962300 Eh
Sum of electronic and thermal Energies -831.939406 Eh
Sum of electronic and thermal Enthalpies -831.938462 Eh
Sum of electronic and thermal Free Energies -832.018307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3070 1.4804 -1.5654 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9146 -123.3088 -120.1400 1.0483 2.3943 3.6842

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