GENERAL INFO

Title: 000243648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36N3OP
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: -1286.83153543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4497 -0.7646 -3.3978 3.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9637 -142.7256 -157.6839 0.0693 5.2436 -0.2477

JOB |

Energies

Energy Value Units
SCF Done: -1286.83123870 Eh
Zero-point correction 0.527273 Eh
Thermal correction to Energy 0.551215 Eh
Thermal correction to Enthalpy 0.552159 Eh
Thermal correction to Gibbs Free Energy 0.474058 Eh
Sum of electronic and zero-point Energies -1286.303966 Eh
Sum of electronic and thermal Energies -1286.280024 Eh
Sum of electronic and thermal Enthalpies -1286.279080 Eh
Sum of electronic and thermal Free Energies -1286.357180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6772 -1.8157 -3.2358 3.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8568 -144.3146 -157.0588 0.6985 2.9378 -4.7869

Report data Creative Commons License
This HTML file Creative Commons License