GENERAL INFO

Title: 000258686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O5
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: -1315.85966747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8903 1.4935 -1.1052 5.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5373 -147.5088 -152.8216 11.6836 -2.4965 6.7481

JOB |

Energies

Energy Value Units
SCF Done: -1315.85965373 Eh
Zero-point correction 0.424114 Eh
Thermal correction to Energy 0.453788 Eh
Thermal correction to Enthalpy 0.454732 Eh
Thermal correction to Gibbs Free Energy 0.357887 Eh
Sum of electronic and zero-point Energies -1315.435539 Eh
Sum of electronic and thermal Energies -1315.405866 Eh
Sum of electronic and thermal Enthalpies -1315.404922 Eh
Sum of electronic and thermal Free Energies -1315.501766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7453 2.0953 0.6744 5.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0204 -147.6582 -151.7619 -5.4041 -4.7178 -7.4731

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