GENERAL INFO

Title: 000205563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N4O5
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: -1333.03113353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2881 -1.8997 -1.8112 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3294 -164.0669 -181.2994 -3.3183 19.9662 -17.3451

JOB |

Energies

Energy Value Units
SCF Done: -1333.03104679 Eh
Zero-point correction 0.440785 Eh
Thermal correction to Energy 0.466958 Eh
Thermal correction to Enthalpy 0.467903 Eh
Thermal correction to Gibbs Free Energy 0.379056 Eh
Sum of electronic and zero-point Energies -1332.590262 Eh
Sum of electronic and thermal Energies -1332.564088 Eh
Sum of electronic and thermal Enthalpies -1332.563144 Eh
Sum of electronic and thermal Free Energies -1332.651991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 -2.6651 -0.5400 5.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4666 -192.7508 -156.0003 -14.5704 11.1972 -2.3847

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