GENERAL INFO

Title: 000017510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.29136413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3745 -0.4104 0.8508 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6115 -137.2369 -144.7944 0.0718 5.6803 -0.6318

JOB |

Energies

Energy Value Units
SCF Done: -1058.29138683 Eh
Zero-point correction 0.441145 Eh
Thermal correction to Energy 0.462549 Eh
Thermal correction to Enthalpy 0.463493 Eh
Thermal correction to Gibbs Free Energy 0.390671 Eh
Sum of electronic and zero-point Energies -1057.850242 Eh
Sum of electronic and thermal Energies -1057.828838 Eh
Sum of electronic and thermal Enthalpies -1057.827894 Eh
Sum of electronic and thermal Free Energies -1057.900716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3879 0.1933 -0.8774 3.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4614 -137.3354 -144.7017 1.4349 -5.7792 -0.5948

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