GENERAL INFO

Title: 000263131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO
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: -980.778548426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 2.3147 1.7128 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5181 -128.5365 -141.3621 6.1450 1.8818 -1.1805

JOB |

Energies

Energy Value Units
SCF Done: -980.778525670 Eh
Zero-point correction 0.389840 Eh
Thermal correction to Energy 0.410757 Eh
Thermal correction to Enthalpy 0.411701 Eh
Thermal correction to Gibbs Free Energy 0.338644 Eh
Sum of electronic and zero-point Energies -980.388686 Eh
Sum of electronic and thermal Energies -980.367769 Eh
Sum of electronic and thermal Enthalpies -980.366824 Eh
Sum of electronic and thermal Free Energies -980.439882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5960 2.2704 -1.2340 3.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4249 -130.7001 -140.9292 -5.9722 -0.0371 3.4343

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