GENERAL INFO

Title: 000246453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O
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: -1036.08349427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4760 -3.1254 0.1545 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3447 -155.9670 -144.0437 -10.1944 0.3484 0.2351

JOB |

Energies

Energy Value Units
SCF Done: -1036.08350988 Eh
Zero-point correction 0.408679 Eh
Thermal correction to Energy 0.430250 Eh
Thermal correction to Enthalpy 0.431194 Eh
Thermal correction to Gibbs Free Energy 0.354735 Eh
Sum of electronic and zero-point Energies -1035.674831 Eh
Sum of electronic and thermal Energies -1035.653260 Eh
Sum of electronic and thermal Enthalpies -1035.652316 Eh
Sum of electronic and thermal Free Energies -1035.728775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6279 3.0974 -0.1729 3.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2717 -156.4248 -144.0415 9.1754 -0.4751 0.2584

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