GENERAL INFO

Title: 000257891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O2
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: -1073.22088661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 3.9223 0.1640 3.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2287 -119.5019 -148.2496 -0.0488 27.6722 0.4277

JOB |

Energies

Energy Value Units
SCF Done: -1073.22088175 Eh
Zero-point correction 0.404074 Eh
Thermal correction to Energy 0.426521 Eh
Thermal correction to Enthalpy 0.427465 Eh
Thermal correction to Gibbs Free Energy 0.348500 Eh
Sum of electronic and zero-point Energies -1072.816808 Eh
Sum of electronic and thermal Energies -1072.794361 Eh
Sum of electronic and thermal Enthalpies -1072.793416 Eh
Sum of electronic and thermal Free Energies -1072.872382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 -3.9204 -0.2031 3.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6175 -119.7358 -147.8492 0.2614 -27.5355 0.6707

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