GENERAL INFO

Title: 000200875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1095.39340346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5687 0.1514 0.1947 2.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8647 -140.3480 -146.0103 -5.4689 -3.2252 2.8351

JOB |

Energies

Energy Value Units
SCF Done: -1095.39325505 Eh
Zero-point correction 0.432949 Eh
Thermal correction to Energy 0.457979 Eh
Thermal correction to Enthalpy 0.458924 Eh
Thermal correction to Gibbs Free Energy 0.375435 Eh
Sum of electronic and zero-point Energies -1094.960306 Eh
Sum of electronic and thermal Energies -1094.935276 Eh
Sum of electronic and thermal Enthalpies -1094.934331 Eh
Sum of electronic and thermal Free Energies -1095.017820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5191 -0.4842 -0.2871 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2637 -142.8375 -146.1946 5.3547 -3.5720 -1.7817

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