GENERAL INFO

Title: 000245766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152191
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: -1091.33557767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4908 3.2815 2.6394 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0968 -145.1440 -159.3896 4.6391 1.6228 -1.8583

JOB |

Energies

Energy Value Units
SCF Done: -1091.33548826 Eh
Zero-point correction 0.423816 Eh
Thermal correction to Energy 0.446833 Eh
Thermal correction to Enthalpy 0.447777 Eh
Thermal correction to Gibbs Free Energy 0.370381 Eh
Sum of electronic and zero-point Energies -1090.911672 Eh
Sum of electronic and thermal Energies -1090.888656 Eh
Sum of electronic and thermal Enthalpies -1090.887711 Eh
Sum of electronic and thermal Free Energies -1090.965107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7365 3.7187 1.8979 4.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8385 -145.8611 -157.4645 5.5095 4.4190 -3.3933

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