GENERAL INFO

Title: 000257443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO2
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: -1017.87995603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8413 -1.2498 -1.3188 2.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0030 -124.9818 -138.4762 1.5063 3.5456 5.6442

JOB |

Energies

Energy Value Units
SCF Done: -1017.87990144 Eh
Zero-point correction 0.384636 Eh
Thermal correction to Energy 0.407130 Eh
Thermal correction to Enthalpy 0.408074 Eh
Thermal correction to Gibbs Free Energy 0.331304 Eh
Sum of electronic and zero-point Energies -1017.495265 Eh
Sum of electronic and thermal Energies -1017.472772 Eh
Sum of electronic and thermal Enthalpies -1017.471827 Eh
Sum of electronic and thermal Free Energies -1017.548597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 -1.0537 -1.5421 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9206 -127.7377 -136.0687 0.7660 4.3454 7.2720

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