GENERAL INFO

Title: 000003166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2117
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: -984.600033165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2543 0.4255 -2.0983 2.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9858 -135.1855 -142.0190 2.8095 -2.4212 1.6458

JOB |

Energies

Energy Value Units
SCF Done: -984.599753870 Eh
Zero-point correction 0.470629 Eh
Thermal correction to Energy 0.493603 Eh
Thermal correction to Enthalpy 0.494547 Eh
Thermal correction to Gibbs Free Energy 0.416059 Eh
Sum of electronic and zero-point Energies -984.129125 Eh
Sum of electronic and thermal Energies -984.106151 Eh
Sum of electronic and thermal Enthalpies -984.105207 Eh
Sum of electronic and thermal Free Energies -984.183695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1916 0.3225 -2.1526 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9419 -134.6196 -142.3725 2.9279 -2.5814 1.0425

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