GENERAL INFO

Title: 000018448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15563
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: -1133.44671728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4393 -1.2672 0.2899 2.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2587 -142.4850 -156.2943 0.0446 -1.0839 2.7803

JOB |

Energies

Energy Value Units
SCF Done: -1133.44667791 Eh
Zero-point correction 0.440965 Eh
Thermal correction to Energy 0.466110 Eh
Thermal correction to Enthalpy 0.467054 Eh
Thermal correction to Gibbs Free Energy 0.382585 Eh
Sum of electronic and zero-point Energies -1133.005713 Eh
Sum of electronic and thermal Energies -1132.980568 Eh
Sum of electronic and thermal Enthalpies -1132.979624 Eh
Sum of electronic and thermal Free Energies -1133.064093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6430 -0.7844 0.2088 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5855 -141.8630 -156.3613 1.5078 -2.9375 1.1960

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