GENERAL INFO

Title: 000115470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1020.24295208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4473 2.0350 1.7390 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9340 -133.3195 -143.0975 -0.9432 -1.9824 -3.9580

JOB |

Energies

Energy Value Units
SCF Done: -1020.24292099 Eh
Zero-point correction 0.428831 Eh
Thermal correction to Energy 0.453679 Eh
Thermal correction to Enthalpy 0.454623 Eh
Thermal correction to Gibbs Free Energy 0.373339 Eh
Sum of electronic and zero-point Energies -1019.814090 Eh
Sum of electronic and thermal Energies -1019.789242 Eh
Sum of electronic and thermal Enthalpies -1019.788298 Eh
Sum of electronic and thermal Free Energies -1019.869582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 2.1338 1.6629 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9629 -133.2868 -143.0988 -0.7751 -2.1600 -3.9758

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