GENERAL INFO

Title: 000015988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.155456300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5074 -1.6569 1.2874 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7626 -139.7939 -137.4146 -0.5981 -0.2435 -1.6314

JOB |

Energies

Energy Value Units
SCF Done: -983.155438966 Eh
Zero-point correction 0.437310 Eh
Thermal correction to Energy 0.458541 Eh
Thermal correction to Enthalpy 0.459485 Eh
Thermal correction to Gibbs Free Energy 0.384653 Eh
Sum of electronic and zero-point Energies -982.718129 Eh
Sum of electronic and thermal Energies -982.696898 Eh
Sum of electronic and thermal Enthalpies -982.695954 Eh
Sum of electronic and thermal Free Energies -982.770786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6397 1.8611 -0.7217 2.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3744 -138.4644 -138.6187 0.9817 0.3038 -1.9372

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