GENERAL INFO

Title: 000287844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184622
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: -1012.81167059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2528 -1.1177 -0.0689 1.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0645 -146.9807 -134.8273 -4.7139 -5.3268 -6.7762

JOB |

Energies

Energy Value Units
SCF Done: -1012.81169207 Eh
Zero-point correction 0.367931 Eh
Thermal correction to Energy 0.388185 Eh
Thermal correction to Enthalpy 0.389129 Eh
Thermal correction to Gibbs Free Energy 0.318076 Eh
Sum of electronic and zero-point Energies -1012.443761 Eh
Sum of electronic and thermal Energies -1012.423507 Eh
Sum of electronic and thermal Enthalpies -1012.422563 Eh
Sum of electronic and thermal Free Energies -1012.493616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2252 0.8695 -0.7149 1.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4881 -136.3349 -144.9334 -0.9218 7.2066 7.7904

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