GENERAL INFO

Title: 000123503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1037.23313296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0575 0.7639 -1.9078 8.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3652 -152.2738 -141.7849 4.3692 -3.0865 -3.6360

JOB |

Energies

Energy Value Units
SCF Done: -1037.23315605 Eh
Zero-point correction 0.423978 Eh
Thermal correction to Energy 0.449571 Eh
Thermal correction to Enthalpy 0.450515 Eh
Thermal correction to Gibbs Free Energy 0.363901 Eh
Sum of electronic and zero-point Energies -1036.809178 Eh
Sum of electronic and thermal Energies -1036.783585 Eh
Sum of electronic and thermal Enthalpies -1036.782641 Eh
Sum of electronic and thermal Free Energies -1036.869255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0441 -2.0768 -0.3711 8.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3584 -140.7933 -153.3071 3.5638 -4.6179 2.0197

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