GENERAL INFO

Title: 000226106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.18029258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7911 -0.1718 -0.0008 3.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3753 -137.3007 -152.4303 18.3851 0.0322 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -1057.18027234 Eh
Zero-point correction 0.415681 Eh
Thermal correction to Energy 0.438877 Eh
Thermal correction to Enthalpy 0.439821 Eh
Thermal correction to Gibbs Free Energy 0.359682 Eh
Sum of electronic and zero-point Energies -1056.764591 Eh
Sum of electronic and thermal Energies -1056.741396 Eh
Sum of electronic and thermal Enthalpies -1056.740451 Eh
Sum of electronic and thermal Free Energies -1056.820590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7933 -0.1129 0.0016 3.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0362 -136.7349 -152.4305 -18.2686 -0.0015 -0.0046

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