GENERAL INFO

Title: 000055172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.28702906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2805 -0.3811 1.2222 3.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8915 -130.4039 -140.5223 -0.5003 -1.8295 6.2881

JOB |

Energies

Energy Value Units
SCF Done: -1036.28707934 Eh
Zero-point correction 0.418888 Eh
Thermal correction to Energy 0.443256 Eh
Thermal correction to Enthalpy 0.444201 Eh
Thermal correction to Gibbs Free Energy 0.362139 Eh
Sum of electronic and zero-point Energies -1035.868191 Eh
Sum of electronic and thermal Energies -1035.843823 Eh
Sum of electronic and thermal Enthalpies -1035.842879 Eh
Sum of electronic and thermal Free Energies -1035.924941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3338 0.3380 -1.0811 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4537 -131.0580 -139.9165 0.1872 1.3585 6.7763

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