GENERAL INFO

Title: 000245876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34N2O
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: -1042.03527159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2693 2.8587 1.0958 3.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9375 -150.5195 -149.6152 6.4351 -0.9671 -1.2288

JOB |

Energies

Energy Value Units
SCF Done: -1042.03529099 Eh
Zero-point correction 0.521342 Eh
Thermal correction to Energy 0.544681 Eh
Thermal correction to Enthalpy 0.545625 Eh
Thermal correction to Gibbs Free Energy 0.471391 Eh
Sum of electronic and zero-point Energies -1041.513949 Eh
Sum of electronic and thermal Energies -1041.490610 Eh
Sum of electronic and thermal Enthalpies -1041.489666 Eh
Sum of electronic and thermal Free Energies -1041.563900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2574 2.8504 1.1199 3.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9356 -150.5225 -149.6686 6.7883 -0.7874 -1.2791

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