GENERAL INFO

Title: 000115439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1037.47575261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6414 0.0553 -2.7591 6.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6954 -138.3211 -139.6888 -1.0718 5.3706 0.5412

JOB |

Energies

Energy Value Units
SCF Done: -1037.47573511 Eh
Zero-point correction 0.442921 Eh
Thermal correction to Energy 0.466960 Eh
Thermal correction to Enthalpy 0.467904 Eh
Thermal correction to Gibbs Free Energy 0.386196 Eh
Sum of electronic and zero-point Energies -1037.032814 Eh
Sum of electronic and thermal Energies -1037.008776 Eh
Sum of electronic and thermal Enthalpies -1037.007831 Eh
Sum of electronic and thermal Free Energies -1037.089539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6428 0.1692 2.7514 6.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9842 -138.4813 -139.8373 1.3675 5.1753 -0.9423

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