GENERAL INFO

Title: 000161999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 7 O 6 P 1
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: -1799.20703003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3949 -6.9612 -2.3501 11.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8765 -171.5833 -182.6772 18.0413 2.6626 -0.7480

JOB |

Energies

Energy Value Units
SCF Done: -1799.20699235 Eh
Zero-point correction 0.441275 Eh
Thermal correction to Energy 0.471355 Eh
Thermal correction to Enthalpy 0.472300 Eh
Thermal correction to Gibbs Free Energy 0.378802 Eh
Sum of electronic and zero-point Energies -1798.765718 Eh
Sum of electronic and thermal Energies -1798.735637 Eh
Sum of electronic and thermal Enthalpies -1798.734693 Eh
Sum of electronic and thermal Free Energies -1798.828190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0918 8.5995 -0.4731 11.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9524 -178.3052 -182.2094 26.9303 3.9598 1.2579

Report data Creative Commons License
This HTML file Creative Commons License