GENERAL INFO

Title: 000049538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 1
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: -959.964978168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3571 -0.8450 0.8524 3.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6518 -131.1827 -136.8492 -2.2306 -4.9750 1.9805

JOB |

Energies

Energy Value Units
SCF Done: -959.965068592 Eh
Zero-point correction 0.396293 Eh
Thermal correction to Energy 0.416823 Eh
Thermal correction to Enthalpy 0.417767 Eh
Thermal correction to Gibbs Free Energy 0.346365 Eh
Sum of electronic and zero-point Energies -959.568776 Eh
Sum of electronic and thermal Energies -959.548245 Eh
Sum of electronic and thermal Enthalpies -959.547301 Eh
Sum of electronic and thermal Free Energies -959.618704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4309 0.2399 0.9419 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1796 -129.7102 -136.9938 -1.2103 -3.9926 2.8841

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