GENERAL INFO

Title: 000125277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1133.43757302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6897 -1.0602 -1.6311 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2523 -153.9371 -163.3355 14.0713 16.6435 -7.0343

JOB |

Energies

Energy Value Units
SCF Done: -1133.43758023 Eh
Zero-point correction 0.441103 Eh
Thermal correction to Energy 0.465058 Eh
Thermal correction to Enthalpy 0.466003 Eh
Thermal correction to Gibbs Free Energy 0.387083 Eh
Sum of electronic and zero-point Energies -1132.996478 Eh
Sum of electronic and thermal Energies -1132.972522 Eh
Sum of electronic and thermal Enthalpies -1132.971578 Eh
Sum of electronic and thermal Free Energies -1133.050498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6972 -1.2322 1.4972 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8570 -155.1473 -161.8638 -16.2151 14.9668 7.8404

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