GENERAL INFO

Title: 000212650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N5O4
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: -1314.49739923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6899 -4.5989 -1.2520 5.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6456 -159.9374 -179.5817 -7.1067 -0.2246 -3.0032

JOB |

Energies

Energy Value Units
SCF Done: -1314.49750320 Eh
Zero-point correction 0.476762 Eh
Thermal correction to Energy 0.503900 Eh
Thermal correction to Enthalpy 0.504844 Eh
Thermal correction to Gibbs Free Energy 0.417713 Eh
Sum of electronic and zero-point Energies -1314.020741 Eh
Sum of electronic and thermal Energies -1313.993603 Eh
Sum of electronic and thermal Enthalpies -1313.992659 Eh
Sum of electronic and thermal Free Energies -1314.079790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5273 4.7809 0.6181 5.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1801 -159.9404 -178.1210 7.5523 0.5726 -4.7732

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