GENERAL INFO

Title: 000202093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1097.76902092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4059 -0.3302 2.0438 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1537 -153.5184 -144.0453 -8.3452 -1.1994 -0.7463

JOB |

Energies

Energy Value Units
SCF Done: -1097.76894842 Eh
Zero-point correction 0.478986 Eh
Thermal correction to Energy 0.505976 Eh
Thermal correction to Enthalpy 0.506921 Eh
Thermal correction to Gibbs Free Energy 0.417042 Eh
Sum of electronic and zero-point Energies -1097.289963 Eh
Sum of electronic and thermal Energies -1097.262972 Eh
Sum of electronic and thermal Enthalpies -1097.262028 Eh
Sum of electronic and thermal Free Energies -1097.351906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4954 0.5414 -1.8845 3.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4403 -154.4473 -145.9287 5.6873 3.6212 -4.4217

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