GENERAL INFO

Title: 000121085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 3
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: -1060.93007277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2266 -0.6671 -2.5318 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0517 -139.7753 -153.2028 1.2124 -1.4427 -5.1106

JOB |

Energies

Energy Value Units
SCF Done: -1060.93006270 Eh
Zero-point correction 0.491109 Eh
Thermal correction to Energy 0.519984 Eh
Thermal correction to Enthalpy 0.520928 Eh
Thermal correction to Gibbs Free Energy 0.428965 Eh
Sum of electronic and zero-point Energies -1060.438954 Eh
Sum of electronic and thermal Energies -1060.410079 Eh
Sum of electronic and thermal Enthalpies -1060.409135 Eh
Sum of electronic and thermal Free Energies -1060.501098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2477 0.3766 2.5647 4.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2771 -139.2792 -153.8032 -1.4988 0.5536 -4.7449

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