GENERAL INFO

Title: 000281516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2
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: -1019.07733530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5203 -0.6338 -2.4348 2.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3014 -128.3520 -140.7494 -5.0055 -9.5264 -0.9414

JOB |

Energies

Energy Value Units
SCF Done: -1019.07716247 Eh
Zero-point correction 0.412147 Eh
Thermal correction to Energy 0.432486 Eh
Thermal correction to Enthalpy 0.433430 Eh
Thermal correction to Gibbs Free Energy 0.360478 Eh
Sum of electronic and zero-point Energies -1018.665016 Eh
Sum of electronic and thermal Energies -1018.644677 Eh
Sum of electronic and thermal Enthalpies -1018.643732 Eh
Sum of electronic and thermal Free Energies -1018.716684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8055 0.9027 2.2665 2.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9711 -131.8157 -136.1258 -0.2435 -10.0891 -4.6349

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