GENERAL INFO

Title: 000213059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125060
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: -1146.20346656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3753 -0.9979 0.8405 2.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9418 -144.0520 -125.4347 -2.8249 6.3447 -5.2155

JOB |

Energies

Energy Value Units
SCF Done: -1146.20348593 Eh
Zero-point correction 0.379752 Eh
Thermal correction to Energy 0.403866 Eh
Thermal correction to Enthalpy 0.404810 Eh
Thermal correction to Gibbs Free Energy 0.322690 Eh
Sum of electronic and zero-point Energies -1145.823733 Eh
Sum of electronic and thermal Energies -1145.799620 Eh
Sum of electronic and thermal Enthalpies -1145.798676 Eh
Sum of electronic and thermal Free Energies -1145.880796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2277 1.3419 -0.7652 2.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2856 -144.4889 -125.6070 2.4499 -7.6975 -3.6820

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