GENERAL INFO

Title: 000042861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1061.87716976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6839 2.7195 0.3106 3.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8902 -154.0352 -144.6216 11.0758 2.9121 -0.8623

JOB |

Energies

Energy Value Units
SCF Done: -1061.87690319 Eh
Zero-point correction 0.503766 Eh
Thermal correction to Energy 0.528619 Eh
Thermal correction to Enthalpy 0.529563 Eh
Thermal correction to Gibbs Free Energy 0.447182 Eh
Sum of electronic and zero-point Energies -1061.373137 Eh
Sum of electronic and thermal Energies -1061.348284 Eh
Sum of electronic and thermal Enthalpies -1061.347340 Eh
Sum of electronic and thermal Free Energies -1061.429721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7720 -2.6289 0.5277 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8128 -153.2707 -145.1309 10.5936 -3.6716 1.5697

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