GENERAL INFO

Title: 000273459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O4
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: -1239.56403443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7438 -4.4641 -1.9501 5.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5450 -151.2266 -154.6008 11.1325 9.5663 -6.7878

JOB |

Energies

Energy Value Units
SCF Done: -1239.56407682 Eh
Zero-point correction 0.401202 Eh
Thermal correction to Energy 0.427319 Eh
Thermal correction to Enthalpy 0.428263 Eh
Thermal correction to Gibbs Free Energy 0.340607 Eh
Sum of electronic and zero-point Energies -1239.162874 Eh
Sum of electronic and thermal Energies -1239.136758 Eh
Sum of electronic and thermal Enthalpies -1239.135814 Eh
Sum of electronic and thermal Free Energies -1239.223469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7577 5.2851 0.4936 5.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7434 -159.3857 -150.4496 -13.4422 -4.5029 -8.0675

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