GENERAL INFO

Title: 000058795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1134.63536437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9339 -1.1449 -2.8557 3.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6960 -150.1563 -152.1711 5.0718 2.8952 -5.5579

JOB |

Energies

Energy Value Units
SCF Done: -1134.63528754 Eh
Zero-point correction 0.466945 Eh
Thermal correction to Energy 0.490474 Eh
Thermal correction to Enthalpy 0.491418 Eh
Thermal correction to Gibbs Free Energy 0.411228 Eh
Sum of electronic and zero-point Energies -1134.168343 Eh
Sum of electronic and thermal Energies -1134.144813 Eh
Sum of electronic and thermal Enthalpies -1134.143869 Eh
Sum of electronic and thermal Free Energies -1134.224059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0426 0.8020 -2.8968 3.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2945 -149.3078 -153.1700 4.9560 -3.1698 5.1988

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