GENERAL INFO

Title: 000236209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136576
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: -980.788956954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9211 -0.1473 2.6468 4.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7248 -143.1872 -133.8321 8.0710 -2.4452 2.7872

JOB |

Energies

Energy Value Units
SCF Done: -980.788824525 Eh
Zero-point correction 0.388730 Eh
Thermal correction to Energy 0.410234 Eh
Thermal correction to Enthalpy 0.411178 Eh
Thermal correction to Gibbs Free Energy 0.336558 Eh
Sum of electronic and zero-point Energies -980.400094 Eh
Sum of electronic and thermal Energies -980.378590 Eh
Sum of electronic and thermal Enthalpies -980.377646 Eh
Sum of electronic and thermal Free Energies -980.452266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8723 -0.7336 2.6189 4.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8577 -144.9794 -133.5758 4.5524 -1.8729 2.6559

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