GENERAL INFO

Title: 000241945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO
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: -979.626377333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -2.6384 3.2387 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9374 -135.4632 -134.5334 13.6073 -17.5824 1.1325

JOB |

Energies

Energy Value Units
SCF Done: -979.626381898 Eh
Zero-point correction 0.366311 Eh
Thermal correction to Energy 0.387263 Eh
Thermal correction to Enthalpy 0.388207 Eh
Thermal correction to Gibbs Free Energy 0.313891 Eh
Sum of electronic and zero-point Energies -979.260071 Eh
Sum of electronic and thermal Energies -979.239119 Eh
Sum of electronic and thermal Enthalpies -979.238175 Eh
Sum of electronic and thermal Free Energies -979.312491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2263 -2.6775 3.2007 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8836 -136.2049 -135.0941 13.3968 -16.9191 1.8045

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