GENERAL INFO

Title: 000047005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1098.99711321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5726 -1.0066 -0.3003 1.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8080 -159.5489 -153.5382 2.5167 3.3548 1.3628

JOB |

Energies

Energy Value Units
SCF Done: -1098.99716565 Eh
Zero-point correction 0.502787 Eh
Thermal correction to Energy 0.530147 Eh
Thermal correction to Enthalpy 0.531091 Eh
Thermal correction to Gibbs Free Energy 0.440292 Eh
Sum of electronic and zero-point Energies -1098.494379 Eh
Sum of electronic and thermal Energies -1098.467019 Eh
Sum of electronic and thermal Enthalpies -1098.466075 Eh
Sum of electronic and thermal Free Energies -1098.556873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5674 -1.0259 -0.2578 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6670 -159.4205 -153.7888 2.7189 2.4008 1.7532

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