GENERAL INFO

Title: 000110900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 2
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: -920.925421980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9080 1.4606 -1.9652 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7184 -135.1120 -121.5144 7.5979 -0.3835 6.2422

JOB |

Energies

Energy Value Units
SCF Done: -920.925379910 Eh
Zero-point correction 0.383009 Eh
Thermal correction to Energy 0.403155 Eh
Thermal correction to Enthalpy 0.404100 Eh
Thermal correction to Gibbs Free Energy 0.331371 Eh
Sum of electronic and zero-point Energies -920.542371 Eh
Sum of electronic and thermal Energies -920.522224 Eh
Sum of electronic and thermal Enthalpies -920.521280 Eh
Sum of electronic and thermal Free Energies -920.594009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8654 -1.6751 1.8761 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9113 -135.5221 -120.7694 -8.0877 0.0875 5.1509

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