GENERAL INFO

Title: 000056706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1241.92407331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5479 1.3868 -0.2395 8.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5302 -157.1132 -155.2096 -13.9488 -2.6829 10.2023

JOB |

Energies

Energy Value Units
SCF Done: -1241.92408436 Eh
Zero-point correction 0.442511 Eh
Thermal correction to Energy 0.470644 Eh
Thermal correction to Enthalpy 0.471588 Eh
Thermal correction to Gibbs Free Energy 0.380502 Eh
Sum of electronic and zero-point Energies -1241.481574 Eh
Sum of electronic and thermal Energies -1241.453440 Eh
Sum of electronic and thermal Enthalpies -1241.452496 Eh
Sum of electronic and thermal Free Energies -1241.543583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4998 -1.0982 -1.2590 8.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3645 -158.8673 -150.5750 -11.9708 6.9293 -11.3689

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