GENERAL INFO

Title: 000262159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168732
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: -1059.46692317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5000 0.9965 -1.9020 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9741 -141.1394 -149.2610 2.2336 -7.8194 -1.6935

JOB |

Energies

Energy Value Units
SCF Done: -1059.46692576 Eh
Zero-point correction 0.462407 Eh
Thermal correction to Energy 0.485736 Eh
Thermal correction to Enthalpy 0.486680 Eh
Thermal correction to Gibbs Free Energy 0.404151 Eh
Sum of electronic and zero-point Energies -1059.004519 Eh
Sum of electronic and thermal Energies -1058.981190 Eh
Sum of electronic and thermal Enthalpies -1058.980245 Eh
Sum of electronic and thermal Free Energies -1059.062775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5752 -1.1486 1.7915 2.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8356 -141.0408 -148.6279 -3.0597 7.9254 -1.0783

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