GENERAL INFO

Title: 000224872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O
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: -1092.55380888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4202 2.9020 -0.1095 7.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4365 -142.0463 -152.3125 -10.0106 1.5513 -3.1217

JOB |

Energies

Energy Value Units
SCF Done: -1092.55376353 Eh
Zero-point correction 0.442286 Eh
Thermal correction to Energy 0.467590 Eh
Thermal correction to Enthalpy 0.468534 Eh
Thermal correction to Gibbs Free Energy 0.385622 Eh
Sum of electronic and zero-point Energies -1092.111478 Eh
Sum of electronic and thermal Energies -1092.086174 Eh
Sum of electronic and thermal Enthalpies -1092.085229 Eh
Sum of electronic and thermal Free Energies -1092.168141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5000 2.7221 0.0001 7.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7956 -141.2914 -152.6970 10.8740 0.5937 2.3227

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