GENERAL INFO

Title: 000165456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103837
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: -1061.88959901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9796 1.3102 -3.6575 5.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2979 -155.3264 -155.5105 -22.2146 -6.1165 -2.5820

JOB |

Energies

Energy Value Units
SCF Done: -1061.88960052 Eh
Zero-point correction 0.508803 Eh
Thermal correction to Energy 0.532140 Eh
Thermal correction to Enthalpy 0.533085 Eh
Thermal correction to Gibbs Free Energy 0.458778 Eh
Sum of electronic and zero-point Energies -1061.380798 Eh
Sum of electronic and thermal Energies -1061.357460 Eh
Sum of electronic and thermal Enthalpies -1061.356516 Eh
Sum of electronic and thermal Free Energies -1061.430823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9683 -1.1253 3.7304 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5325 -156.3074 -155.5052 22.8639 4.5906 -2.4670

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