GENERAL INFO

Title: 000064390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 1
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: -946.326176367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2735 2.2521 -1.3942 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2320 -141.5493 -135.5862 1.0939 -1.5276 6.0861

JOB |

Energies

Energy Value Units
SCF Done: -946.326028795 Eh
Zero-point correction 0.456878 Eh
Thermal correction to Energy 0.475348 Eh
Thermal correction to Enthalpy 0.476292 Eh
Thermal correction to Gibbs Free Energy 0.410370 Eh
Sum of electronic and zero-point Energies -945.869151 Eh
Sum of electronic and thermal Energies -945.850681 Eh
Sum of electronic and thermal Enthalpies -945.849737 Eh
Sum of electronic and thermal Free Energies -945.915658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2567 1.1174 2.4101 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3438 -134.2722 -143.1528 0.0062 -1.9233 -5.3223

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