GENERAL INFO

Title: 000015330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 2
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: -1059.50545617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1286 -1.4867 1.4508 2.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8380 -156.2020 -141.1285 0.3082 -2.4918 2.1008

JOB |

Energies

Energy Value Units
SCF Done: -1059.50542567 Eh
Zero-point correction 0.456817 Eh
Thermal correction to Energy 0.482985 Eh
Thermal correction to Enthalpy 0.483930 Eh
Thermal correction to Gibbs Free Energy 0.398076 Eh
Sum of electronic and zero-point Energies -1059.048608 Eh
Sum of electronic and thermal Energies -1059.022440 Eh
Sum of electronic and thermal Enthalpies -1059.021496 Eh
Sum of electronic and thermal Free Energies -1059.107350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2916 1.5294 1.3813 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1077 -155.9732 -141.4080 3.1145 2.5562 -1.1512

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