GENERAL INFO

Title: 000209762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1186.57206943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3964 -2.4829 -1.6140 3.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6587 -144.0021 -154.5592 -12.4358 1.9242 -4.2983

JOB |

Energies

Energy Value Units
SCF Done: -1186.57197864 Eh
Zero-point correction 0.426530 Eh
Thermal correction to Energy 0.453671 Eh
Thermal correction to Enthalpy 0.454616 Eh
Thermal correction to Gibbs Free Energy 0.366728 Eh
Sum of electronic and zero-point Energies -1186.145449 Eh
Sum of electronic and thermal Energies -1186.118307 Eh
Sum of electronic and thermal Enthalpies -1186.117363 Eh
Sum of electronic and thermal Free Energies -1186.205250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3277 2.1194 2.1128 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7078 -142.0962 -155.8822 13.0863 1.3211 -1.5215

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