GENERAL INFO

Title: 000299537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O2
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: -1087.98455546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5431 0.7555 0.5325 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1218 -129.1086 -151.0233 -8.5272 -0.3876 3.6851

JOB |

Energies

Energy Value Units
SCF Done: -1087.98455195 Eh
Zero-point correction 0.369496 Eh
Thermal correction to Energy 0.391552 Eh
Thermal correction to Enthalpy 0.392497 Eh
Thermal correction to Gibbs Free Energy 0.317874 Eh
Sum of electronic and zero-point Energies -1087.615056 Eh
Sum of electronic and thermal Energies -1087.593000 Eh
Sum of electronic and thermal Enthalpies -1087.592055 Eh
Sum of electronic and thermal Free Energies -1087.666678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5771 -0.5108 0.4620 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5656 -129.7621 -150.8809 -9.3517 0.4249 -3.9908

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