GENERAL INFO

Title: 000201703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 1
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: -984.359351098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4356 1.6490 -0.0781 1.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5122 -144.4849 -140.3914 5.5132 -4.9384 -2.6334

JOB |

Energies

Energy Value Units
SCF Done: -984.359351193 Eh
Zero-point correction 0.456361 Eh
Thermal correction to Energy 0.479838 Eh
Thermal correction to Enthalpy 0.480782 Eh
Thermal correction to Gibbs Free Energy 0.400285 Eh
Sum of electronic and zero-point Energies -983.902990 Eh
Sum of electronic and thermal Energies -983.879514 Eh
Sum of electronic and thermal Enthalpies -983.878569 Eh
Sum of electronic and thermal Free Energies -983.959067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 -0.0888 -1.6475 1.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6086 -140.3060 -144.3373 -4.9963 -5.3617 2.6214

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