GENERAL INFO

Title: 000224870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O
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: -1012.83412193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1697 4.4527 -2.2725 5.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1933 -139.7888 -137.7332 -18.2986 -7.7563 2.6183

JOB |

Energies

Energy Value Units
SCF Done: -1012.83400571 Eh
Zero-point correction 0.364754 Eh
Thermal correction to Energy 0.386902 Eh
Thermal correction to Enthalpy 0.387846 Eh
Thermal correction to Gibbs Free Energy 0.311305 Eh
Sum of electronic and zero-point Energies -1012.469252 Eh
Sum of electronic and thermal Energies -1012.447104 Eh
Sum of electronic and thermal Enthalpies -1012.446160 Eh
Sum of electronic and thermal Free Energies -1012.522701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5880 -4.0096 -2.7857 5.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3778 -142.1942 -138.0537 -16.1305 7.5496 -3.7650

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