GENERAL INFO

Title: 000210827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.48961212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7644 -0.5035 -0.8275 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3598 -142.1864 -148.1557 0.4163 0.9737 1.8775

JOB |

Energies

Energy Value Units
SCF Done: -1059.48980515 Eh
Zero-point correction 0.459441 Eh
Thermal correction to Energy 0.483898 Eh
Thermal correction to Enthalpy 0.484842 Eh
Thermal correction to Gibbs Free Energy 0.405572 Eh
Sum of electronic and zero-point Energies -1059.030364 Eh
Sum of electronic and thermal Energies -1059.005907 Eh
Sum of electronic and thermal Enthalpies -1059.004963 Eh
Sum of electronic and thermal Free Energies -1059.084233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 1.2528 0.3977 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7715 -143.0646 -148.0911 -3.2594 -0.1042 -2.1542

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