GENERAL INFO

Title: 000206148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124287
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: -1017.85002574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4275 0.8369 -2.2725 4.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6934 -125.9246 -147.8297 16.8626 -0.9470 7.0389

JOB |

Energies

Energy Value Units
SCF Done: -1017.84998456 Eh
Zero-point correction 0.386723 Eh
Thermal correction to Energy 0.409446 Eh
Thermal correction to Enthalpy 0.410390 Eh
Thermal correction to Gibbs Free Energy 0.333377 Eh
Sum of electronic and zero-point Energies -1017.463261 Eh
Sum of electronic and thermal Energies -1017.440538 Eh
Sum of electronic and thermal Enthalpies -1017.439594 Eh
Sum of electronic and thermal Free Energies -1017.516607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5287 -0.6952 -2.1626 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7932 -125.7369 -148.9327 16.8894 4.8612 -3.6283

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