GENERAL INFO

Title: 000106165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -984.592910693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6504 -0.8075 0.7154 1.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2908 -130.5306 -139.9344 -3.5914 9.0753 5.2239

JOB |

Energies

Energy Value Units
SCF Done: -984.592953179 Eh
Zero-point correction 0.466261 Eh
Thermal correction to Energy 0.492356 Eh
Thermal correction to Enthalpy 0.493301 Eh
Thermal correction to Gibbs Free Energy 0.405127 Eh
Sum of electronic and zero-point Energies -984.126692 Eh
Sum of electronic and thermal Energies -984.100597 Eh
Sum of electronic and thermal Enthalpies -984.099652 Eh
Sum of electronic and thermal Free Energies -984.187826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6233 -0.7408 -0.8057 1.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3933 -129.6542 -141.1139 3.1128 9.5154 -4.3665

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