GENERAL INFO

Title: 000210660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N3O
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: -1093.72367248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6899 -1.6016 -0.6224 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4018 -151.8467 -155.7409 -3.1853 2.8924 -1.6687

JOB |

Energies

Energy Value Units
SCF Done: -1093.72366845 Eh
Zero-point correction 0.469458 Eh
Thermal correction to Energy 0.493456 Eh
Thermal correction to Enthalpy 0.494401 Eh
Thermal correction to Gibbs Free Energy 0.413610 Eh
Sum of electronic and zero-point Energies -1093.254210 Eh
Sum of electronic and thermal Energies -1093.230212 Eh
Sum of electronic and thermal Enthalpies -1093.229268 Eh
Sum of electronic and thermal Free Energies -1093.310058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6635 1.6458 0.6614 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2593 -151.7535 -155.9306 2.5545 -2.6152 -1.3787

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