GENERAL INFO

Title: 000248202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33N3O3
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: -1018.07751424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7814 1.7644 2.3706 3.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8588 -135.7383 -142.4446 10.7461 -15.9417 5.1168

JOB |

Energies

Energy Value Units
SCF Done: -1018.07755648 Eh
Zero-point correction 0.484152 Eh
Thermal correction to Energy 0.510333 Eh
Thermal correction to Enthalpy 0.511277 Eh
Thermal correction to Gibbs Free Energy 0.422495 Eh
Sum of electronic and zero-point Energies -1017.593404 Eh
Sum of electronic and thermal Energies -1017.567224 Eh
Sum of electronic and thermal Enthalpies -1017.566280 Eh
Sum of electronic and thermal Free Energies -1017.655062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9970 1.7575 -2.1993 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0954 -135.2443 -144.8468 -10.8062 -15.4692 -3.9988

Report data Creative Commons License
This HTML file Creative Commons License