GENERAL INFO

Title: 000289933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O4
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: -1202.62735421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1676 3.4356 1.1111 4.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4788 -158.6116 -153.9470 -24.5451 11.1884 -3.2873

JOB |

Energies

Energy Value Units
SCF Done: -1202.62733524 Eh
Zero-point correction 0.419262 Eh
Thermal correction to Energy 0.441904 Eh
Thermal correction to Enthalpy 0.442848 Eh
Thermal correction to Gibbs Free Energy 0.365969 Eh
Sum of electronic and zero-point Energies -1202.208074 Eh
Sum of electronic and thermal Energies -1202.185432 Eh
Sum of electronic and thermal Enthalpies -1202.184487 Eh
Sum of electronic and thermal Free Energies -1202.261366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2880 -2.9020 -2.0198 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2312 -159.1960 -156.2109 25.8114 -4.0652 -4.3431

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