GENERAL INFO

Title: 000227105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O4
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: -1187.85075959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 -2.5119 -0.9639 2.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5607 -150.8982 -152.4348 -6.1856 24.6932 1.2223

JOB |

Energies

Energy Value Units
SCF Done: -1187.85077196 Eh
Zero-point correction 0.447139 Eh
Thermal correction to Energy 0.476591 Eh
Thermal correction to Enthalpy 0.477535 Eh
Thermal correction to Gibbs Free Energy 0.385226 Eh
Sum of electronic and zero-point Energies -1187.403633 Eh
Sum of electronic and thermal Energies -1187.374181 Eh
Sum of electronic and thermal Enthalpies -1187.373237 Eh
Sum of electronic and thermal Free Energies -1187.465546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3037 2.5477 0.8631 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8522 -150.5496 -152.2967 5.2959 -25.0361 1.0219

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