GENERAL INFO

Title: 000226492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143971
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: -1019.06225166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9606 0.1107 0.4325 2.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0874 -136.9723 -135.8691 -1.4275 6.8867 6.3034

JOB |

Energies

Energy Value Units
SCF Done: -1019.06227252 Eh
Zero-point correction 0.410066 Eh
Thermal correction to Energy 0.432485 Eh
Thermal correction to Enthalpy 0.433429 Eh
Thermal correction to Gibbs Free Energy 0.357817 Eh
Sum of electronic and zero-point Energies -1018.652206 Eh
Sum of electronic and thermal Energies -1018.629787 Eh
Sum of electronic and thermal Enthalpies -1018.628843 Eh
Sum of electronic and thermal Free Energies -1018.704456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8156 -0.3786 0.7774 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7938 -135.1237 -139.4101 1.7383 3.7842 7.6649

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