GENERAL INFO

Title: 000213633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O3
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: -1279.74543226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9002 2.2432 -3.2553 4.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5344 -160.2091 -175.7259 21.1522 0.2781 1.2013

JOB |

Energies

Energy Value Units
SCF Done: -1279.74540660 Eh
Zero-point correction 0.439757 Eh
Thermal correction to Energy 0.465181 Eh
Thermal correction to Enthalpy 0.466125 Eh
Thermal correction to Gibbs Free Energy 0.379845 Eh
Sum of electronic and zero-point Energies -1279.305650 Eh
Sum of electronic and thermal Energies -1279.280226 Eh
Sum of electronic and thermal Enthalpies -1279.279281 Eh
Sum of electronic and thermal Free Energies -1279.365562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6852 2.4687 3.2097 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0579 -160.9417 -176.0693 -20.4055 3.4545 -3.3068

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