GENERAL INFO

Title: 000024029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 4
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: -1208.57157751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6500 -0.5970 1.1060 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5818 -134.3348 -153.1072 -11.7841 -2.3234 -13.3982

JOB |

Energies

Energy Value Units
SCF Done: -1208.57158156 Eh
Zero-point correction 0.447356 Eh
Thermal correction to Energy 0.472622 Eh
Thermal correction to Enthalpy 0.473566 Eh
Thermal correction to Gibbs Free Energy 0.389793 Eh
Sum of electronic and zero-point Energies -1208.124226 Eh
Sum of electronic and thermal Energies -1208.098960 Eh
Sum of electronic and thermal Enthalpies -1208.098016 Eh
Sum of electronic and thermal Free Energies -1208.181789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7267 -0.2919 -1.1111 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1474 -149.8694 -157.0547 16.5632 -2.8663 -11.3344

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