GENERAL INFO

Title: 000206156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124278
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: -1017.84095173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4172 1.2454 2.6631 3.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0224 -120.0610 -151.1421 -5.2620 4.9427 2.5873

JOB |

Energies

Energy Value Units
SCF Done: -1017.84092446 Eh
Zero-point correction 0.389560 Eh
Thermal correction to Energy 0.410870 Eh
Thermal correction to Enthalpy 0.411815 Eh
Thermal correction to Gibbs Free Energy 0.338723 Eh
Sum of electronic and zero-point Energies -1017.451364 Eh
Sum of electronic and thermal Energies -1017.430054 Eh
Sum of electronic and thermal Enthalpies -1017.429110 Eh
Sum of electronic and thermal Free Energies -1017.502202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4776 1.4276 -2.5118 3.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8964 -119.9392 -151.3949 4.6980 6.3157 -0.0115

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