GENERAL INFO

Title: 000064274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: -986.991766920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 2.0917 -1.7584 2.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3066 -151.0575 -143.4671 -0.2994 -0.2319 6.9137

JOB |

Energies

Energy Value Units
SCF Done: -986.991401707 Eh
Zero-point correction 0.522876 Eh
Thermal correction to Energy 0.544880 Eh
Thermal correction to Enthalpy 0.545825 Eh
Thermal correction to Gibbs Free Energy 0.470174 Eh
Sum of electronic and zero-point Energies -986.468526 Eh
Sum of electronic and thermal Energies -986.446521 Eh
Sum of electronic and thermal Enthalpies -986.445577 Eh
Sum of electronic and thermal Free Energies -986.521228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2608 -2.1903 -1.6232 2.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3495 -151.7248 -142.6038 -0.7060 -0.4274 -6.3061

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