GENERAL INFO

Title: 000142374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76442
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: -984.364504588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3514 2.4968 -1.7655 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1130 -144.9083 -140.1957 16.7919 -8.6466 -6.8927

JOB |

Energies

Energy Value Units
SCF Done: -984.364421207 Eh
Zero-point correction 0.452535 Eh
Thermal correction to Energy 0.478115 Eh
Thermal correction to Enthalpy 0.479059 Eh
Thermal correction to Gibbs Free Energy 0.390794 Eh
Sum of electronic and zero-point Energies -983.911886 Eh
Sum of electronic and thermal Energies -983.886306 Eh
Sum of electronic and thermal Enthalpies -983.885362 Eh
Sum of electronic and thermal Free Energies -983.973627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3713 2.6839 1.4469 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4213 -144.1579 -142.0632 -18.0101 -6.4784 6.7401

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