GENERAL INFO

Title: 000209651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 4
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: -1185.47013011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1429 -11.3099 1.5201 12.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1134 -136.2433 -150.1539 12.7248 11.4764 -17.6025

JOB |

Energies

Energy Value Units
SCF Done: -1185.47002239 Eh
Zero-point correction 0.408046 Eh
Thermal correction to Energy 0.432487 Eh
Thermal correction to Enthalpy 0.433431 Eh
Thermal correction to Gibbs Free Energy 0.350266 Eh
Sum of electronic and zero-point Energies -1185.061976 Eh
Sum of electronic and thermal Energies -1185.037535 Eh
Sum of electronic and thermal Enthalpies -1185.036591 Eh
Sum of electronic and thermal Free Energies -1185.119756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1810 2.7773 0.7759 12.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3824 -132.5244 -157.3183 7.9135 -18.7794 1.3714

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