GENERAL INFO

Title: 000210654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O
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: -1015.21804438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9735 1.5342 -0.5424 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6616 -138.4073 -145.6839 -7.1760 0.3580 -0.1784

JOB |

Energies

Energy Value Units
SCF Done: -1015.21805187 Eh
Zero-point correction 0.412517 Eh
Thermal correction to Energy 0.434338 Eh
Thermal correction to Enthalpy 0.435282 Eh
Thermal correction to Gibbs Free Energy 0.358399 Eh
Sum of electronic and zero-point Energies -1014.805534 Eh
Sum of electronic and thermal Energies -1014.783714 Eh
Sum of electronic and thermal Enthalpies -1014.782770 Eh
Sum of electronic and thermal Free Energies -1014.859653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9238 1.6790 0.4740 4.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8823 -138.7547 -145.7128 6.0934 0.3268 -0.0465

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