GENERAL INFO

Title: 000171561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107969
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: -1134.58934583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8457 2.6006 1.8303 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0096 -163.2696 -149.8113 -10.9736 11.7436 3.9398

JOB |

Energies

Energy Value Units
SCF Done: -1134.58937424 Eh
Zero-point correction 0.460262 Eh
Thermal correction to Energy 0.487696 Eh
Thermal correction to Enthalpy 0.488641 Eh
Thermal correction to Gibbs Free Energy 0.399936 Eh
Sum of electronic and zero-point Energies -1134.129112 Eh
Sum of electronic and thermal Energies -1134.101678 Eh
Sum of electronic and thermal Enthalpies -1134.100734 Eh
Sum of electronic and thermal Free Energies -1134.189439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9308 -2.5976 -1.6448 4.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5335 -162.9676 -150.7916 10.9733 -11.8865 4.2756

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