GENERAL INFO

Title: 000135903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1061.29098694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7265 1.1901 -3.5529 13.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3964 -108.0044 -148.0204 -19.5367 10.5308 8.1405

JOB |

Energies

Energy Value Units
SCF Done: -1061.29098013 Eh
Zero-point correction 0.504951 Eh
Thermal correction to Energy 0.534209 Eh
Thermal correction to Enthalpy 0.535153 Eh
Thermal correction to Gibbs Free Energy 0.439583 Eh
Sum of electronic and zero-point Energies -1060.786029 Eh
Sum of electronic and thermal Energies -1060.756771 Eh
Sum of electronic and thermal Enthalpies -1060.755827 Eh
Sum of electronic and thermal Free Energies -1060.851397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8627 1.3220 -3.3735 14.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9553 -109.2287 -147.1377 -20.2038 9.7154 10.4814

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