GENERAL INFO

Title: 000272131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O3
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: -1110.26217610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1722 -2.8028 2.1598 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5666 -132.2678 -150.2397 -37.7012 -2.5345 -11.4065

JOB |

Energies

Energy Value Units
SCF Done: -1110.26216569 Eh
Zero-point correction 0.401970 Eh
Thermal correction to Energy 0.425781 Eh
Thermal correction to Enthalpy 0.426725 Eh
Thermal correction to Gibbs Free Energy 0.344370 Eh
Sum of electronic and zero-point Energies -1109.860196 Eh
Sum of electronic and thermal Energies -1109.836385 Eh
Sum of electronic and thermal Enthalpies -1109.835441 Eh
Sum of electronic and thermal Free Energies -1109.917796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 -2.9445 -1.9293 3.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0069 -130.0597 -151.2931 37.1126 -4.9717 8.6508

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