GENERAL INFO

Title: 000258728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160834
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: -1019.05726244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3873 -0.0246 1.8112 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3066 -135.4018 -137.8751 2.5678 -7.0126 1.0262

JOB |

Energies

Energy Value Units
SCF Done: -1019.05708862 Eh
Zero-point correction 0.413383 Eh
Thermal correction to Energy 0.434321 Eh
Thermal correction to Enthalpy 0.435266 Eh
Thermal correction to Gibbs Free Energy 0.361620 Eh
Sum of electronic and zero-point Energies -1018.643705 Eh
Sum of electronic and thermal Energies -1018.622767 Eh
Sum of electronic and thermal Enthalpies -1018.621823 Eh
Sum of electronic and thermal Free Energies -1018.695468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3835 0.1287 -1.8116 2.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4126 -135.4493 -138.0362 -2.6447 -7.3159 -1.2566

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