GENERAL INFO

Title: 000259718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.06382662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7553 -0.1345 -0.2157 4.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5686 -142.2110 -133.5179 -1.6897 -2.2870 3.5511

JOB |

Energies

Energy Value Units
SCF Done: -1146.06380380 Eh
Zero-point correction 0.376511 Eh
Thermal correction to Energy 0.400425 Eh
Thermal correction to Enthalpy 0.401370 Eh
Thermal correction to Gibbs Free Energy 0.319771 Eh
Sum of electronic and zero-point Energies -1145.687293 Eh
Sum of electronic and thermal Energies -1145.663378 Eh
Sum of electronic and thermal Enthalpies -1145.662434 Eh
Sum of electronic and thermal Free Energies -1145.744033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1699 -2.2763 0.3326 4.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8236 -142.4615 -135.1124 -5.5090 0.9746 -5.1019

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