GENERAL INFO

Title: 000093739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 3
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: -1112.68678365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6400 -1.2825 -0.6768 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3875 -152.1174 -143.2521 1.5928 -11.0917 2.8646

JOB |

Energies

Energy Value Units
SCF Done: -1112.68678926 Eh
Zero-point correction 0.446294 Eh
Thermal correction to Energy 0.472641 Eh
Thermal correction to Enthalpy 0.473586 Eh
Thermal correction to Gibbs Free Energy 0.385777 Eh
Sum of electronic and zero-point Energies -1112.240496 Eh
Sum of electronic and thermal Energies -1112.214148 Eh
Sum of electronic and thermal Enthalpies -1112.213204 Eh
Sum of electronic and thermal Free Energies -1112.301012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5731 1.4351 0.8110 4.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9603 -152.4427 -142.7792 -1.8593 10.4472 2.9046

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