GENERAL INFO

Title: 000298406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187546
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: -1015.26222461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 -2.3195 -0.8793 2.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2863 -161.2139 -129.3405 -5.2298 -0.9782 -3.1720

JOB |

Energies

Energy Value Units
SCF Done: -1015.26221902 Eh
Zero-point correction 0.412869 Eh
Thermal correction to Energy 0.435282 Eh
Thermal correction to Enthalpy 0.436226 Eh
Thermal correction to Gibbs Free Energy 0.358597 Eh
Sum of electronic and zero-point Energies -1014.849350 Eh
Sum of electronic and thermal Energies -1014.826937 Eh
Sum of electronic and thermal Enthalpies -1014.825993 Eh
Sum of electronic and thermal Free Energies -1014.903622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 -2.3746 0.7197 2.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3612 -161.1726 -129.1273 5.2955 -1.0764 1.1422

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