GENERAL INFO

Title: 000041815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1057.12746822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0561 -0.7581 0.0896 1.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9342 -138.0000 -152.3847 -4.3002 6.7943 1.7055

JOB |

Energies

Energy Value Units
SCF Done: -1057.12722993 Eh
Zero-point correction 0.417089 Eh
Thermal correction to Energy 0.438433 Eh
Thermal correction to Enthalpy 0.439377 Eh
Thermal correction to Gibbs Free Energy 0.365668 Eh
Sum of electronic and zero-point Energies -1056.710141 Eh
Sum of electronic and thermal Energies -1056.688797 Eh
Sum of electronic and thermal Enthalpies -1056.687853 Eh
Sum of electronic and thermal Free Energies -1056.761562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 0.7198 -0.2510 1.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0322 -137.5639 -153.2121 3.3853 -5.5382 -0.3810

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