GENERAL INFO

Title: 000064062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 O 2
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: -1093.98239498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6889 2.6136 -0.7126 2.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0025 -156.7670 -152.6250 2.5144 1.3318 1.0092

JOB |

Energies

Energy Value Units
SCF Done: -1093.98238283 Eh
Zero-point correction 0.479699 Eh
Thermal correction to Energy 0.506145 Eh
Thermal correction to Enthalpy 0.507089 Eh
Thermal correction to Gibbs Free Energy 0.419882 Eh
Sum of electronic and zero-point Energies -1093.502684 Eh
Sum of electronic and thermal Energies -1093.476238 Eh
Sum of electronic and thermal Enthalpies -1093.475294 Eh
Sum of electronic and thermal Free Energies -1093.562501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 2.6147 0.7079 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7507 -156.1412 -153.0372 2.0291 1.8815 -1.5535

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