GENERAL INFO

Title: 000287845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O
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: -1091.31574844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3604 0.4966 0.8799 1.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4713 -153.2656 -155.4173 0.6801 1.2146 -9.3903

JOB |

Energies

Energy Value Units
SCF Done: -1091.31585103 Eh
Zero-point correction 0.423038 Eh
Thermal correction to Energy 0.446154 Eh
Thermal correction to Enthalpy 0.447098 Eh
Thermal correction to Gibbs Free Energy 0.369059 Eh
Sum of electronic and zero-point Energies -1090.892813 Eh
Sum of electronic and thermal Energies -1090.869697 Eh
Sum of electronic and thermal Enthalpies -1090.868753 Eh
Sum of electronic and thermal Free Energies -1090.946792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3512 -0.1880 -1.0052 1.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8466 -148.1185 -160.5613 -0.6722 -1.1863 -7.1489

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