GENERAL INFO

Title: 000023592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -910.601721222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6685 -0.3490 -1.0283 1.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8372 -133.5885 -137.1399 2.0802 -2.9925 1.6144

JOB |

Energies

Energy Value Units
SCF Done: -910.601708617 Eh
Zero-point correction 0.483128 Eh
Thermal correction to Energy 0.510093 Eh
Thermal correction to Enthalpy 0.511037 Eh
Thermal correction to Gibbs Free Energy 0.421331 Eh
Sum of electronic and zero-point Energies -910.118580 Eh
Sum of electronic and thermal Energies -910.091616 Eh
Sum of electronic and thermal Enthalpies -910.090672 Eh
Sum of electronic and thermal Free Energies -910.180378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6936 -0.4078 -0.9890 1.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1148 -133.4231 -137.0562 1.9442 -3.4742 1.3335

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