GENERAL INFO

Title: 000272147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O3
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: -1111.45575627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 -2.0356 -1.6029 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0362 -132.0395 -147.1709 24.5896 -17.3560 6.5607

JOB |

Energies

Energy Value Units
SCF Done: -1111.45575841 Eh
Zero-point correction 0.425274 Eh
Thermal correction to Energy 0.449615 Eh
Thermal correction to Enthalpy 0.450559 Eh
Thermal correction to Gibbs Free Energy 0.368915 Eh
Sum of electronic and zero-point Energies -1111.030484 Eh
Sum of electronic and thermal Energies -1111.006144 Eh
Sum of electronic and thermal Enthalpies -1111.005199 Eh
Sum of electronic and thermal Free Energies -1111.086843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2630 2.0751 1.5384 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8537 -131.8847 -147.2135 -24.5808 17.3216 5.9475

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